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

• ChemBase ID: 211622
• Molecular Formular: C21H27N3O7
• Molecular Mass: 433.45498
• Monoisotopic Mass: 433.18490022
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C(C)C)C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H27N3O7/c1-11(2)18(20(27)22-12(3)21(28)29)23-19(26)13-8-17(25)24(10-13)14-4-5-15-16(9-14)31-7-6-30-15/h4-5,9,11-13,18H,6-8,10H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t12-,13?,18-/m0/s1
• InChIKey: YMHUCMAAVNQRAK-DJFSAPFSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267532
• PubChem CID: 16403973

CALCULATED PROPERTIES

• Acid pKa: 3.9335287
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5651293
• LogD (pH = 7.4): -3.187687
• Log P: 0.008266942
• Molar Refractivity: 107.5659 cm^3
• Polarizability: 42.132267 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds