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

• ChemBase ID: 202839
• Molecular Formular: C21H37N3O6S
• Molecular Mass: 459.59998
• Monoisotopic Mass: 459.24030692
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CSCC[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/C21H37N3O6S/c1-13(2)16(23-20(29)30-21(3,4)5)18(26)24-10-7-14(8-11-24)17(25)22-15(19(27)28)9-12-31-6/h13-16H,7-12H2,1-6H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: KQPWFJXRCKBBCF-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258749
• PubChem CID: 16400388

CALCULATED PROPERTIES

• Acid pKa: 3.836211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.037946034
• LogD (pH = 7.4): -1.6160803
• Log P: 1.6293108
• Molar Refractivity: 118.7495 cm^3
• Polarizability: 46.67327 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds