(2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid; acetic acid

• ChemBase ID: 132800
• Molecular Formular: C16H28N6O6
• Molecular Mass: 400.43012
• Monoisotopic Mass: 400.20703265
• SMILES: CC(=O)O.c1c(nc[nH]1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN
• Canonical SMILES: CC(=O)O.NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)CN
• InChI: InChI=1S/C14H24N6O4.C2H4O2/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9;1-2(3)4/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/m0./s1
• InChIKey: MGNUTAFMLGJBGV-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid; acetic acid
• IUPAC Traditional name: (2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]hexanoic acid; acetic acid
• Synonyms: Gly-His-Lys acetate salt; 肝细胞生长因子; Gly-His-Lys 乙酸盐

Database IDs

• CAS Number: 72957-37-0
• EC Number: 277-125-4
• MDL Number: MFCD00012699
• PubChem SID: 24895305; 162227077; 24894913
• PubChem CID: 22214678

CALCULATED PROPERTIES

• Acid pKa: 3.4565256
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -8.09167
• LogD (pH = 7.4): -5.6680193
• Log P: -5.1000714
• Molar Refractivity: 84.9064 cm^3
• Polarizability: 33.497776 Å^3
• Polar Surface Area: 176.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (TLC)
• Compostion: Peptide content, ~70%
• Suitability: suitable for cell culture
• Sterility: γ-irradiated

DETAILS

Sigma Aldrich - G1887

Amino Acid Sequence
Gly-His-Lys

Sigma Aldrich - G7387

Amino Acid Sequence
Gly-His-Lys