methyl (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-methylbutanoate

• ChemBase ID: 202780
• Molecular Formular: C22H39N3O6S
• Molecular Mass: 473.62656
• Monoisotopic Mass: 473.25595698
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CCSC)CC1)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)OC)C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H39N3O6S/c1-14(2)17(20(28)30-6)24-18(26)15-8-11-25(12-9-15)19(27)16(10-13-32-7)23-21(29)31-22(3,4)5/h14-17H,8-13H2,1-7H3,(H,23,29)(H,24,26)/t16-,17-/m0/s1
• InChIKey: YNPXTODYFBHLPE-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258690
• PubChem CID: 16400351

CALCULATED PROPERTIES

• Acid pKa: 12.239138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.775204
• LogD (pH = 7.4): 1.7751993
• Log P: 1.7752049
• Molar Refractivity: 123.5186 cm^3
• Polarizability: 48.747486 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds