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

• ChemBase ID: 182462
• Molecular Formular: C21H30FN3O5S
• Molecular Mass: 455.5434032
• Monoisotopic Mass: 455.1890203
• SMILES: C(=O)(N[C@@H](C(=O)O)Cc1ccc(F)cc1)[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)Cc1ccc(cc1)F)CC(C)C)NC=O
• InChI: InChI=1S/C21H30FN3O5S/c1-13(2)10-17(24-19(27)16(23-12-26)8-9-31-3)20(28)25-18(21(29)30)11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18H,8-11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t16-,17-,18-/m1/s1
• InChIKey: LEMPYFYOMVTZIQ-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238372
• PubChem CID: 16395457

CALCULATED PROPERTIES

• Acid pKa: 3.9502301
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.26563904
• LogD (pH = 7.4): -1.3639625
• Log P: 1.8229654
• Molar Refractivity: 115.6431 cm^3
• Polarizability: 44.931805 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