(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid

• ChemBase ID: 203619
• Molecular Formular: C24H35N3O7
• Molecular Mass: 477.5506
• Monoisotopic Mass: 477.24750048
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)Cc1ccccc1
• InChI: InChI=1S/C24H35N3O7/c1-15(28)19(22(31)32)26-20(29)17-10-12-27(13-11-17)21(30)18(14-16-8-6-5-7-9-16)25-23(33)34-24(2,3)4/h5-9,15,17-19,28H,10-14H2,1-4H3,(H,25,33)(H,26,29)(H,31,32)/t15?,18-,19-/m0/s1
• InChIKey: JHRIZYALDVJKKK-IROOXBOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164259529
• PubChem CID: 16400829

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.7258748
• LogD (pH = 7.4): -2.2066615
• Log P: 1.1163787
• Molar Refractivity: 123.2467 cm^3
• Polarizability: 48.299595 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds