(2S)-5-ethanimidamido-2-(phenylformamido)pentanamide

• ChemBase ID: 5096
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: O=C(N)[C@H](CCCNC(=N)C)NC(=O)c1ccccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)C
• InChI: InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1
• InChIKey: LWFFSSMDFWZNNW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-ethanimidamido-2-(phenylformamido)pentanamide
• IUPAC Traditional name: (2S)-5-ethanimidamido-2-(phenylformamido)pentanamide
• Synonyms: N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE

Database IDs

• PubChem SID: 99443920; 160968526
• PubChem CID: 46937075

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.990228
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.7619476
• LogD (pH = 7.4): -2.7615213
• Log P: -0.34649414
• Molar Refractivity: 87.0608 cm^3
• Polarizability: 29.138226 Å^3
• Polar Surface Area: 108.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.07
• LOG S: -2.91
• Solubility (Water): 3.40e-01 g/l

DETAILS

DrugBank - DB07449

Drug information: experimental