ammonium 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-3-methylpentanoate

• ChemBase ID: 103875
• Molecular Formular: C31H50N6O10
• Molecular Mass: 666.7629
• Monoisotopic Mass: 666.35884183
• SMILES: [NH4+].CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1)C(=O)[O-]
• Canonical SMILES: CCC(C(C(=O)[O-])NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N)CC(C)C)CCC(=O)O)CCC(=O)O)C.[NH4+]
• InChI: InChI=1S/C31H47N5O10.H3N/c1-5-18(4)26(31(45)46)36-29(43)22(12-14-25(39)40)33-28(42)21(11-13-24(37)38)34-30(44)23(15-17(2)3)35-27(41)20(32)16-19-9-7-6-8-10-19;/h6-10,17-18,20-23,26H,5,11-16,32H2,1-4H3,(H,33,42)(H,34,44)(H,35,41)(H,36,43)(H,37,38)(H,39,40)(H,45,46);1H3
• InChIKey: SYDVHVWQYOYYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-3-methylpentanoate
• IUPAC Traditional name: ammonium 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-3-methylpentanoate
• Synonyms: Rat prothrombin precursor sequence 5-9; PHE-LEU-GLU-GLU-ILE

Database IDs

• CAS Number: 104180-31-6
• PubChem SID: 162090728
• PubChem CID: 44134887

CALCULATED PROPERTIES

• Acid pKa: 3.1270504
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -4.6589675
• LogD (pH = 7.4): -8.060086
• Log P: -1.7725075
• Molar Refractivity: 173.994 cm^3
• Polarizability: 64.35021 Å^3
• Polar Surface Area: 257.15 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02153160

Useful as a substrate for studies of the γ-carboxylation of glutamic acid by the vitamin K-dependent carboxylation system.