(2R)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 185889
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: N1(C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)[C@@H](C(=O)O)CCC1
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H28N2O5/c1-10(2)9-11(17-15(22)23-16(3,4)5)13(19)18-8-6-7-12(18)14(20)21/h10-12H,6-9H2,1-5H3,(H,17,22)(H,20,21)/t11-,12+/m0/s1
• InChIKey: IWCSBUBELIDSKW-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164241799
• PubChem CID: 6575451

CALCULATED PROPERTIES

• Acid pKa: 3.6345952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04166951
• LogD (pH = 7.4): -1.4270093
• Log P: 1.9036428
• Molar Refractivity: 84.0304 cm^3
• Polarizability: 33.18107 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds