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

• ChemBase ID: 202023
• Molecular Formular: C23H41N3O6
• Molecular Mass: 455.58814
• Monoisotopic Mass: 455.29953605
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C(CC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C23H41N3O6/c1-8-15(4)18(21(29)30)25-19(27)16-9-11-26(12-10-16)20(28)17(13-14(2)3)24-22(31)32-23(5,6)7/h14-18H,8-13H2,1-7H3,(H,24,31)(H,25,27)(H,29,30)/t15?,17-,18-/m0/s1
• InChIKey: KUXTWQJTGJXYNM-BEEDKBRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257933
• PubChem CID: 16399977

CALCULATED PROPERTIES

• Acid pKa: 3.9368992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1063697
• LogD (pH = 7.4): -0.5175984
• Log P: 2.6765614
• Molar Refractivity: 119.9354 cm^3
• Polarizability: 47.26946 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