2-{2-[2-(2-amino-3-methylbutanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido}-3-carbamoylpropanoic acid

• ChemBase ID: 103752
• Molecular Formular: C21H35N7O6
• Molecular Mass: 481.5459
• Monoisotopic Mass: 481.26488188
• SMILES: CCC(C)C(NC(=O)C(N)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)N)C(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)Cc1c[nH]cn1)NC(=O)C(C(C)C)N)C
• InChI: InChI=1S/C21H35N7O6/c1-5-11(4)17(28-19(31)16(23)10(2)3)20(32)26-13(6-12-8-24-9-25-12)18(30)27-14(21(33)34)7-15(22)29/h8-11,13-14,16-17H,5-7,23H2,1-4H3,(H2,22,29)(H,24,25)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: LVPCJMUBOHOZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-amino-3-methylbutanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido}-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-{2-[2-(2-amino-3-methylbutanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido}-3-carbamoylpropanoic acid
• Synonyms: Val-Ile-His-Asn; ANGIOTENSINOGEN,Fragment 11-14

Database IDs

• CAS Number: 102813-98-9
• PubChem SID: 162091349
• PubChem CID: 4463284

CALCULATED PROPERTIES

• Acid pKa: 3.1265423
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -4.8543925
• LogD (pH = 7.4): -4.143499
• Log P: -4.1749067
• Molar Refractivity: 119.8353 cm^3
• Polarizability: 47.339138 Å^3
• Polar Surface Area: 222.39 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02152752

Produced by the action of human kidney renin on human angiotensinogen.

REFERENCES

• Poe, M., et al., Anal. Biochem., 140: 459, (1984).