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

• ChemBase ID: 203019
• Molecular Formular: C21H37N3O6S2
• Molecular Mass: 491.66498
• Monoisotopic Mass: 491.21237792
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H37N3O6S2/c1-21(2,3)30-20(29)23-15(8-12-31-4)18(26)24-10-6-14(7-11-24)17(25)22-16(19(27)28)9-13-32-5/h14-16H,6-13H2,1-5H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: ACFPYANAMJFCKM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258929
• PubChem CID: 16400490

CALCULATED PROPERTIES

• Acid pKa: 3.836211
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.27401286
• LogD (pH = 7.4): -1.852147
• Log P: 1.393244
• Molar Refractivity: 126.8426 cm^3
• Polarizability: 49.73821 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds