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

• ChemBase ID: 103877
• Molecular Formular: C30H48N6O10
• Molecular Mass: 652.73632
• Monoisotopic Mass: 652.34319177
• SMILES: [NH4+].CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)[O-]
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)C(Cc1ccccc1)N)C.[NH4+]
• InChI: InChI=1S/C30H45N5O10.H3N/c1-16(2)14-22(34-26(40)19(31)15-18-8-6-5-7-9-18)29(43)33-20(10-12-23(36)37)27(41)32-21(11-13-24(38)39)28(42)35-25(17(3)4)30(44)45;/h5-9,16-17,19-22,25H,10-15,31H2,1-4H3,(H,32,41)(H,33,43)(H,34,40)(H,35,42)(H,36,37)(H,38,39)(H,44,45);1H3
• InChIKey: QWCLJDKCIMEDLV-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-methylbutanoate
• IUPAC Traditional name: ammonium 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-4-methylpentanamido]-4-carboxybutanamido}-4-carboxybutanamido)-3-methylbutanoate
• Synonyms: PHE-LEU-GLU-GLU-VAL

Database IDs

• CAS Number: 104180-33-8
• PubChem SID: 162092418
• PubChem CID: 44134888

CALCULATED PROPERTIES

• Acid pKa: 3.1144533
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -5.075033
• LogD (pH = 7.4): -8.484737
• Log P: -2.2122438
• Molar Refractivity: 169.393 cm^3
• Polarizability: 62.52353 Å^3
• Polar Surface Area: 257.15 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02153162

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