methyl 1-{1-[(2S)-2-amino-3-methylpentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 210950
• Molecular Formular: C19H33N3O4
• Molecular Mass: 367.48302
• Monoisotopic Mass: 367.24710655
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(C(=O)OC)CC2)CC1)[C@@H](N)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N1CCC(CC1)C(=O)OC)N)C
• InChI: InChI=1S/C19H33N3O4/c1-4-13(2)16(20)18(24)22-9-5-14(6-10-22)17(23)21-11-7-15(8-12-21)19(25)26-3/h13-16H,4-12,20H2,1-3H3/t13?,16-/m0/s1
• InChIKey: VXXVKBAIEQIJHK-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{1-[(2S)-2-amino-3-methylpentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{1-[(2S)-2-amino-3-methylpentanoyl]piperidine-4-carbonyl}piperidine-4-carboxylate

Database IDs

• PubChem SID: 164266860
• PubChem CID: 16403574

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.388992
• LogD (pH = 7.4): -0.80121595
• Log P: 0.32628694
• Molar Refractivity: 98.858 cm^3
• Polarizability: 39.007412 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds