2-[(2R)-2-({1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid

• ChemBase ID: 180580
• Molecular Formular: C21H27N3O7
• Molecular Mass: 433.45498
• Monoisotopic Mass: 433.18490022
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)N[C@@H](C(=O)NCC(=O)O)CC(C)C)CCC1=O
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)O)NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H27N3O7/c1-13(2)10-15(19(28)22-11-18(26)27)23-20(29)16-8-9-17(25)24(16)21(30)31-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,22,28)(H,23,29)(H,26,27)/t15-,16?/m1/s1
• InChIKey: DAIGAFPLDLTFCH-AAFJCEBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-2-({1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid
• IUPAC Traditional name: [(2R)-2-({1-[(benzyloxy)carbonyl]-5-oxopyrrolidin-2-yl}formamido)-4-methylpentanamido]acetic acid

Database IDs

• PubChem SID: 164236490
• PubChem CID: 42648501

CALCULATED PROPERTIES

• Acid pKa: 3.8513796
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5975787
• LogD (pH = 7.4): -2.1830254
• Log P: 1.0550108
• Molar Refractivity: 107.6644 cm^3
• Polarizability: 42.27327 Å^3
• Polar Surface Area: 142.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds