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

• ChemBase ID: 203830
• Molecular Formular: C21H35N3O8
• Molecular Mass: 457.5179
• Monoisotopic Mass: 457.2424151
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H35N3O8/c1-6-12(2)16(23-20(31)32-21(3,4)5)18(28)24-9-7-13(8-10-24)17(27)22-14(19(29)30)11-15(25)26/h12-14,16H,6-11H2,1-5H3,(H,22,27)(H,23,31)(H,25,26)(H,29,30)/t12?,14-,16-/m0/s1
• InChIKey: RARXGKUACOYCAU-DBQWNMKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259740
• PubChem CID: 16400955

CALCULATED PROPERTIES

• Acid pKa: 3.4777708
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.5248207
• LogD (pH = 7.4): -4.486516
• Log P: 0.78063923
• Molar Refractivity: 112.2972 cm^3
• Polarizability: 44.24525 Å^3
• Polar Surface Area: 162.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds