(2R)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 203099
• Molecular Formular: C20H35N3O6S
• Molecular Mass: 445.5734
• Monoisotopic Mass: 445.22465686
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CSC)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H35N3O6S/c1-12(2)15(22-19(28)29-20(3,4)5)17(25)23-9-7-13(8-10-23)16(24)21-14(11-30-6)18(26)27/h12-15H,7-11H2,1-6H3,(H,21,24)(H,22,28)(H,26,27)/t14-,15-/m0/s1
• InChIKey: DKNPNYAQUVTUBR-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259009
• PubChem CID: 16400530

CALCULATED PROPERTIES

• Acid pKa: 3.7582207
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.32912666
• LogD (pH = 7.4): -1.8676351
• Log P: 1.4134437
• Molar Refractivity: 114.0381 cm^3
• Polarizability: 44.844887 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds