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

• ChemBase ID: 201509
• 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)O)C(CC)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H39N3O6S/c1-7-14(2)17(20(28)29)24-18(26)15-8-11-25(12-9-15)19(27)16(10-13-32-6)23-21(30)31-22(3,4)5/h14-17H,7-13H2,1-6H3,(H,23,30)(H,24,26)(H,28,29)/t14?,16-,17-/m0/s1
• InChIKey: WLQLXQKUGKWCGC-HGVHAKBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257419
• PubChem CID: 16399862

CALCULATED PROPERTIES

• Acid pKa: 3.9368992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5036879
• LogD (pH = 7.4): -1.1202803
• Log P: 2.0738795
• Molar Refractivity: 123.3505 cm^3
• Polarizability: 48.503426 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds