(2S)-2-{[(2S)-1-[(2,2-dimethylpropanoyl)oxy]pyrrolidin-2-yl]formamido}butanedioic acid

• ChemBase ID: 192240
• Molecular Formular: C14H22N2O7
• Molecular Mass: 330.33368
• Monoisotopic Mass: 330.14270105
• SMILES: N1([C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CCC1)OC(=O)C(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1OC(=O)C(C)(C)C
• InChI: InChI=1S/C14H22N2O7/c1-14(2,3)13(22)23-16-6-4-5-9(16)11(19)15-8(12(20)21)7-10(17)18/h8-9H,4-7H2,1-3H3,(H,15,19)(H,17,18)(H,20,21)/t8-,9-/m0/s1
• InChIKey: PRAOKMFFBTXZKB-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2,2-dimethylpropanoyl)oxy]pyrrolidin-2-yl]formamido}butanedioic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2,2-dimethylpropanoyl)oxy]pyrrolidin-2-yl]formamido}butanedioic acid

Database IDs

• PubChem SID: 164248150
• PubChem CID: 6352171

CALCULATED PROPERTIES

• Acid pKa: 3.245821
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4515214
• LogD (pH = 7.4): -5.3724437
• Log P: 0.2851093
• Molar Refractivity: 76.0156 cm^3
• Polarizability: 30.559444 Å^3
• Polar Surface Area: 133.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds