4-[({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 208793
• Molecular Formular: C20H35N3O4
• Molecular Mass: 381.5096
• Monoisotopic Mass: 381.26275662
• SMILES: C(=O)(N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)[C@H](CC(C)C)N
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)NCC1CCC(CC1)C(=O)O)CC(C)C
• InChI: InChI=1S/C20H35N3O4/c1-13(2)11-17(21)19(25)23-9-7-15(8-10-23)18(24)22-12-14-3-5-16(6-4-14)20(26)27/h13-17H,3-12,21H2,1-2H3,(H,22,24)(H,26,27)/t14?,16?,17-/m0/s1
• InChIKey: ZYPTYKFJWKVCKA-PREGVCBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164264703
• PubChem CID: 7093340

CALCULATED PROPERTIES

• Acid pKa: 3.966832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1280377
• LogD (pH = 7.4): -1.154241
• Log P: -1.1220156
• Molar Refractivity: 102.8722 cm^3
• Polarizability: 40.59506 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds