(1r,4r)-4-{[(2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 210754
• Molecular Formular: C19H34N2O5
• Molecular Mass: 370.48366
• Monoisotopic Mass: 370.2467722
• SMILES: C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)[C@H](CC)C)OC(C)(C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C19H34N2O5/c1-6-12(2)15(21-18(25)26-19(3,4)5)16(22)20-11-13-7-9-14(10-8-13)17(23)24/h12-15H,6-11H2,1-5H3,(H,20,22)(H,21,25)(H,23,24)/t12-,13-,14-,15-/m0/s1
• InChIKey: LDQPXWIVKJVLCZ-AJNGGQMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-{[(2S,3S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164266664
• PubChem CID: 7093917

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7538002
• LogD (pH = 7.4): 0.020120641
• Log P: 2.999211
• Molar Refractivity: 97.6707 cm^3
• Polarizability: 38.671936 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds