(2S,3aS,6aR)-1-[(2R)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

• ChemBase ID: 262417
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: N1([C@@H](C[C@H]2[C@H]1CCC2)C(=O)O)C(=O)[C@H](N[C@@H](C(=O)OCC)CCc1ccccc1)C
• Canonical SMILES: CCOC(=O)[C@H](N[C@@H](C(=O)N1[C@@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
• InChI: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17+,18-,19-,20+/m1/s1
• InChIKey: HDACQVRGBOVJII-JUSBFGHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3aS,6aR)-1-[(2R)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
• IUPAC Traditional name: (2S,3aS,6aR)-1-[(2R)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
• Synonyms: (2S,3aS,6aR)-1-[(2R)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD12913156
• PubChem SID: 164318327
• PubChem CID: 45792064

CALCULATED PROPERTIES

• Acid pKa: 3.74893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2103999
• LogD (pH = 7.4): -0.18272619
• Log P: 1.4738114
• Molar Refractivity: 111.1868 cm^3
• Polarizability: 44.21084 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%