4-amino-4-({1-[(1-carboxy-2-phenylethyl)carbamoyl]-2-methylpropyl}carbamoyl)butanoic acid

• ChemBase ID: 104798
• Molecular Formular: C19H27N3O6
• Molecular Mass: 393.43418
• Monoisotopic Mass: 393.1899856
• SMILES: CC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)C(C)C)N
• InChI: InChI=1S/C19H27N3O6/c1-11(2)16(22-17(25)13(20)8-9-15(23)24)18(26)21-14(19(27)28)10-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,20H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)
• InChIKey: FVGOGEGGQLNZGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-({1-[(1-carboxy-2-phenylethyl)carbamoyl]-2-methylpropyl}carbamoyl)butanoic acid
• IUPAC Traditional name: 4-amino-4-({1-[(1-carboxy-2-phenylethyl)carbamoyl]-2-methylpropyl}carbamoyl)butanoic acid
• Synonyms: GLU-VAL-PHE; Glu-Val-Phe

Database IDs

• CAS Number: 31461-61-7
• MDL Number: MFCD00056717
• PubChem SID: 24895136; 162092011
• PubChem CID: 5103714

CALCULATED PROPERTIES

• Acid pKa: 3.543363
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.0374331
• LogD (pH = 7.4): -4.8203783
• Log P: -1.9923235
• Molar Refractivity: 99.4971 cm^3
• Polarizability: 39.331696 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02157230

Crystalline

Sigma Aldrich - G3751

Amino Acid Sequence
Glu-Val-Phe