2-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-4-methylpentanamido]acetic acid

• ChemBase ID: 212172
• Molecular Formular: C21H27N3O7
• Molecular Mass: 433.45498
• Monoisotopic Mass: 433.18490022
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H27N3O7/c1-12(2)7-15(21(29)22-10-19(26)27)23-20(28)13-8-18(25)24(11-13)14-3-4-16-17(9-14)31-6-5-30-16/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27)/t13?,15-/m0/s1
• InChIKey: NJTVMQFYKWBKTL-WUJWULDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-4-methylpentanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-4-methylpentanamido]acetic acid

Database IDs

• PubChem SID: 164268082
• PubChem CID: 16404298

CALCULATED PROPERTIES

• Acid pKa: 3.9792979
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7232504
• LogD (pH = 7.4): -3.3647122
• Log P: -0.19388236
• Molar Refractivity: 107.75 cm^3
• Polarizability: 42.132267 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds