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

• ChemBase ID: 203382
• Molecular Formular: C21H37N3O7
• Molecular Mass: 443.53438
• Monoisotopic Mass: 443.26315054
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)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)C(O)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H37N3O7/c1-7-12(2)15(23-20(30)31-21(4,5)6)18(27)24-10-8-14(9-11-24)17(26)22-16(13(3)25)19(28)29/h12-16,25H,7-11H2,1-6H3,(H,22,26)(H,23,30)(H,28,29)/t12?,13?,15-,16-/m0/s1
• InChIKey: NXADUFFZUKDORH-BGHVQYPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259292
• PubChem CID: 16400708

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0501373
• LogD (pH = 7.4): -2.5309236
• Log P: 0.79211617
• Molar Refractivity: 112.2243 cm^3
• Polarizability: 44.276295 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds