(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 203903
• Molecular Formular: C25H35N3O7
• Molecular Mass: 489.5613
• Monoisotopic Mass: 489.24750048
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc3)CC2)[C@H](C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN([C@@H](C1)C(=O)O)C(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35N3O7/c1-25(2,3)35-24(34)26-19(13-16-7-5-4-6-8-16)22(31)27-11-9-17(10-12-27)21(30)28-15-18(29)14-20(28)23(32)33/h4-8,17-20,29H,9-15H2,1-3H3,(H,26,34)(H,32,33)/t18?,19-,20-/m0/s1
• InChIKey: MZWCHXAPOWUCGY-YPJRHXLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidine-4-carbonyl}-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164259813
• PubChem CID: 16400997

CALCULATED PROPERTIES

• Acid pKa: 3.643101
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9821159
• LogD (pH = 7.4): -2.455841
• Log P: 0.8716816
• Molar Refractivity: 126.2912 cm^3
• Polarizability: 49.415833 Å^3
• Polar Surface Area: 136.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds