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

• ChemBase ID: 202986
• Molecular Formular: C20H35N3O7
• Molecular Mass: 429.5078
• Monoisotopic Mass: 429.24750048
• 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(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)C(C)C
• InChI: InChI=1S/C20H35N3O7/c1-11(2)14(22-19(29)30-20(4,5)6)17(26)23-9-7-13(8-10-23)16(25)21-15(12(3)24)18(27)28/h11-15,24H,7-10H2,1-6H3,(H,21,25)(H,22,29)(H,27,28)/t12?,14-,15-/m0/s1
• InChIKey: GLVCIOVUDRIFHG-ZRNAQANOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258896
• PubChem CID: 16400471

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.4947059
• LogD (pH = 7.4): -2.9754922
• Log P: 0.34754753
• Molar Refractivity: 107.6233 cm^3
• Polarizability: 42.450764 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds