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

• ChemBase ID: 203668
• Molecular Formular: C21H37N3O7
• Molecular Mass: 443.53438
• Monoisotopic Mass: 443.26315054
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)CC1
• Canonical SMILES: CC(C[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/c1-12(2)11-15(22-20(30)31-21(4,5)6)18(27)24-9-7-14(8-10-24)17(26)23-16(13(3)25)19(28)29/h12-16,25H,7-11H2,1-6H3,(H,22,30)(H,23,26)(H,28,29)/t13?,15-,16-/m0/s1
• InChIKey: DSYKOLXYZDJCGD-FMYDAXTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259578
• PubChem CID: 16400858

CALCULATED PROPERTIES

• Acid pKa: 3.6550534
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.128091
• LogD (pH = 7.4): -2.6088777
• Log P: 0.71416247
• Molar Refractivity: 112.3013 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: Rare Derivatives of Natural Compounds