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

• ChemBase ID: 192649
• Molecular Formular: C13H22N2O5
• Molecular Mass: 286.32418
• Monoisotopic Mass: 286.15287181
• SMILES: N1([C@H](C(=O)N[C@H](C(=O)O)C)CCC1)OC(=O)C(C)(C)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H]1CCCN1OC(=O)C(C)(C)C)C
• InChI: InChI=1S/C13H22N2O5/c1-8(11(17)18)14-10(16)9-6-5-7-15(9)20-12(19)13(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)(H,17,18)/t8-,9-/m0/s1
• InChIKey: UHANBOPCLYDXKQ-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248559
• PubChem CID: 6352599

CALCULATED PROPERTIES

• Acid pKa: 3.4269578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1382937
• LogD (pH = 7.4): -2.4699614
• Log P: 0.92692125
• Molar Refractivity: 69.9802 cm^3
• Polarizability: 28.071835 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds