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

• ChemBase ID: 202468
• Molecular Formular: C21H37N3O6S
• Molecular Mass: 459.59998
• Monoisotopic Mass: 459.24030692
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CSC)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C21H37N3O6S/c1-13(2)11-15(23-20(29)30-21(3,4)5)18(26)24-9-7-14(8-10-24)17(25)22-16(12-31-6)19(27)28/h13-16H,7-12H2,1-6H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: ACGMBAGYLZRDKI-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258378
• PubChem CID: 16400172

CALCULATED PROPERTIES

• Acid pKa: 3.758221
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.037488274
• LogD (pH = 7.4): -1.5010201
• Log P: 1.7800586
• Molar Refractivity: 118.7161 cm^3
• Polarizability: 46.673916 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