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

• ChemBase ID: 211020
• Molecular Formular: C21H27N3O7
• Molecular Mass: 433.45498
• Monoisotopic Mass: 433.18490022
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCCC(=O)O)C(C)C)C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)CCNC(=O)[C@H](C(C)C)NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H27N3O7/c1-12(2)19(21(29)22-6-5-18(26)27)23-20(28)13-9-17(25)24(11-13)14-3-4-15-16(10-14)31-8-7-30-15/h3-4,10,12-13,19H,5-9,11H2,1-2H3,(H,22,29)(H,23,28)(H,26,27)/t13?,19-/m0/s1
• InChIKey: QDUWSBZPFHRXMS-YFKXAPIDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266930
• PubChem CID: 16403611

CALCULATED PROPERTIES

• Acid pKa: 4.2034106
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6389434
• LogD (pH = 7.4): -3.354625
• Log P: -0.32348457
• Molar Refractivity: 107.7714 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