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

• ChemBase ID: 203375
• Molecular Formular: C18H31N3O7
• Molecular Mass: 401.45464
• Monoisotopic Mass: 401.21620035
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C)CC1
• 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
• InChI: InChI=1S/C18H31N3O7/c1-10(19-17(27)28-18(3,4)5)15(24)21-8-6-12(7-9-21)14(23)20-13(11(2)22)16(25)26/h10-13,22H,6-9H2,1-5H3,(H,19,27)(H,20,23)(H,25,26)/t10-,11?,13-/m0/s1
• InChIKey: IFKBPZOWRVNSAZ-BJEKPXQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259285
• PubChem CID: 16400704

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3822012
• LogD (pH = 7.4): -3.8629878
• Log P: -0.5399477
• Molar Refractivity: 98.6277 cm^3
• Polarizability: 38.804485 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds