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

• ChemBase ID: 211961
• Molecular Formular: C20H25N3O7
• Molecular Mass: 419.4284
• Monoisotopic Mass: 419.16925016
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O7/c1-11(2)18(20(28)21-9-17(25)26)22-19(27)12-7-16(24)23(10-12)13-3-4-14-15(8-13)30-6-5-29-14/h3-4,8,11-12,18H,5-7,9-10H2,1-2H3,(H,21,28)(H,22,27)(H,25,26)/t12?,18-/m0/s1
• InChIKey: XZNAUBWSJRQWFZ-ZJFPTPTDSA-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}-3-methylbutanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanamido]acetic acid

Database IDs

• PubChem SID: 164267871
• PubChem CID: 16404174

CALCULATED PROPERTIES

• Acid pKa: 3.9172285
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.149592
• LogD (pH = 7.4): -3.7651105
• Log P: -0.5604973
• Molar Refractivity: 103.072 cm^3
• Polarizability: 40.308067 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