(S)-1-((S)-2-(((Benzyloxy)carbonyl)amino)propanoyl)pyrrolidine-2-carboxylic acid structure

3D Mol Similar

(S)-1-((S)-2-(((Benzyloxy)carbonyl)amino)propanoyl)pyrrolidine-2-carboxylic acid

: Iupac Name：1-[2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid; CAS No.: 21027-01-0; Molecular Weight：320.3404; Modify Date.: 2022-11-27 03:49

Request For Quotation

1. Names and Identifiers

: 1.1 Name; (S)-1-((S)-2-(((Benzyloxy)carbonyl)amino)propanoyl)pyrrolidine-2-carboxylic acid; 1.2 Synonyms; Cbz-Ala-Pro-OH CBZ-L-ALA-PRO N-[(Phenylmethoxy)carbonyl]-L-alanyl-L-proline N-Benzyloxycarbonyl-L-alanyl-L-proline N-cbz-ala-pro NSC 333444 Z-L-ALANYL-L-PROLINE

1.3 CAS No.: 21027-01-0

1.4 CID: 5388928

1.5 Molecular Formula: C16H20N2O5 (isomer)

1.6 Inchi: InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1

1.7 InChIkey: RSSOZTMMMIWOJB-AAEUAGOBSA-N

1.8 Canonical Smiles: CC(C(=O)N1CCCC1C(=O)O)NC(=O)OCC2=CC=CC=C2

1.9 Isomers Smiles: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2

2. Properties

2.1 Density: 1.301

2.1 Melting point: 82-84 oC (dichloromethane hexane )

2.1 Boiling point: 576.4°Cat760mmHg

2.1 Refractive index: 1.572

2.1 Flash Point: 302.4°C

2.1 Precise Quality: 320.13700

2.1 PSA: 95.94000

2.1 logP: 1.70570

2.1 Solubility: Very 微溶 (0.67 g/L) (25 oC),

2.2 StorageTemp: -15°C

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route

21027-01-0Total: 13 Synthesis Route

1142-20-7 255 Suppliers

21027-01-0 6 Suppliers

Literatures:
Voelkert, Martin; Koul, Surrinder; Mueller, Gernot H.; Lehnig, Manfred; Waldmann, Herbert Journal of Organic Chemistry, 2002 , vol. 67, # 20 p. 6902 - 6910
Yield: null

27544-35-0

21027-01-0 6 Suppliers

Literatures:
Paulsen, Hans; Adermann, Knut Liebigs Annalen der Chemie, 1989 , p. 751 - 770
Yield: null

33305-75-8 18 Suppliers

21027-01-0 6 Suppliers

Literatures:
Gudasheva; Vasilevich; Ostrovskaya; Trofimov; Voronina; Skoldinov; Rozantsev Pharmaceutical Chemistry Journal, 1996 , vol. 30, # 9 p. 562 - 567
Yield: null

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5. Precursor and Product

precursor:

153240-03-0

474316-85-3

71989-31-6

474316-88-6

1168-87-2

3401-36-3

1142-20-7

147-85-3

33305-75-8

28861-55-4

226543-68-6

15761-39-4

27544-35-0

View all

product :

13485-59-1

90105-47-8

63769-98-2

6. Computational chemical data

Molecular Weight: 320.3404g/mol
Molecular Formula: C₁₆H₂₀N₂O₅
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 320.13722174
Monoisotopic Mass: 320.13722174
Complexity: 448
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 95.9
Heavy Atom Count: 23
Defined Atom Stereocenter Count: 2
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjhmAYyCIPABgCIAiHSGAACAAAgAAAIiIGICIkKZjKAsTiccAAk1gGYqAeY0SIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Recommended Suppliers

Global6SuppliersView all >>

GL Biochem (Shanghai) Ltd.

Tel:021-61263310

Z-Ala-Pro-OH

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2019/03/29

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GL Biochem(Shanghai) Ltd

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Z-Ala-Pro-OH