(2R)-2-[(2R)-2-[(2R)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-phenylpropanoic acid

• ChemBase ID: 181087
• Molecular Formular: C21H31N3O5S
• Molecular Mass: 437.55294
• Monoisotopic Mass: 437.19844211
• SMILES: C(=O)(N[C@@H](C(=O)O)Cc1ccccc1)[C@H](NC(=O)[C@H](NC=O)CCSC)CC(C)C
• Canonical SMILES: CSCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)CC(C)C)NC=O
• InChI: InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m1/s1
• InChIKey: PRQROPMIIGLWRP-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-[(2R)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-[(2R)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164236997
• PubChem CID: 16395126

CALCULATED PROPERTIES

• Acid pKa: 3.99377
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.16479339
• LogD (pH = 7.4): -1.4823759
• Log P: 1.6802635
• Molar Refractivity: 115.4267 cm^3
• Polarizability: 45.200108 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds