Ac-EEMQRR-NH2 trifluoroacetate salt
- IUPAC Nombre：(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
- CAS Registry Number: 616204-22-9
- Peso molecular：888.99 (free base basis)
1. Nombres y Identificadores
- 1.1 Nombre del producto
- Ac-EEMQRR-NH2 trifluoroacetate salt
- 1.2 Sinónimos
Acetyl Hexapeptide-3, Acetyl Hexapeptide-8, Acetyl hexapeptide, Hexapeptide 3
- 1.3 CAS Registry Number
- 616204-22-9
- 1.4 CID
- 11228338
- 1.5 Número EINECS
- 1592732-453-0
- 1.6 Fórmula molecular
- Ac-EEMQRR-NH2 trifluoroacetate salt (isomer)
- 1.7 Inchi
- InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1
- 1.8 InchiKey
- RJZNPROJTJSYLC-LLINQDLYSA-N
- 1.9 Canónico SMILES
- CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N
- 1.10 Isómero SMILES
- CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
2. Propiedades
- 2.1 Densidad
- 1.54
- 2.2 Índice refractivo
- 1.66
- 2.3 PSA
- 484.48000
- 2.4 logP
- 0.80300
- 2.5 pKa
- 4.43±0.10(Predicted)
4. 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
5. Datos químicos computacionales
- Peso molecular: 888.99g/mol
- Fórmula molecular: C34H60N14O12S
- Compound Is Canonicalized: True
- XLogP3-AA: -6.3
- Exact Mass: 888.42358458
- Monoisotopic Mass: 888.42358458
- Complexity: 1610
- Rotatable Bond Count: 32
- Hydrogen Bond Donor Count: 14
- Hydrogen Bond Acceptor Count: 15
- Topological Polar Surface Area: 490
- Heavy Atom Count: 61
- Defined Atom Stereocenter Count: 6
- 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: AAADcfB//ABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASDCALAAggoAAGQPAAAAAEAABAAAIGIAAAAQBIggCAUQAAEFgCAAAC8FwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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