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

• ChemBase ID: 212537
• Molecular Formular: C19H23N3O7
• Molecular Mass: 405.40182
• Monoisotopic Mass: 405.15360009
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCCC(=O)O)C)C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)CCNC(=O)[C@@H](NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H23N3O7/c1-11(18(26)20-5-4-17(24)25)21-19(27)12-8-16(23)22(10-12)13-2-3-14-15(9-13)29-7-6-28-14/h2-3,9,11-12H,4-8,10H2,1H3,(H,20,26)(H,21,27)(H,24,25)/t11-,12?/m0/s1
• InChIKey: ATJCLTITNBGZNB-PXYINDEMSA-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}propanamido]propanoic acid
• IUPAC Traditional name: 3-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}propanamido]propanoic acid

Database IDs

• PubChem SID: 164268447
• PubChem CID: 16404520

CALCULATED PROPERTIES

• Acid pKa: 4.0322175
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.689556
• LogD (pH = 7.4): -4.3512874
• Log P: -1.2109798
• Molar Refractivity: 98.7758 cm^3
• Polarizability: 38.48558 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds