benzyl 2-({1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carboxylate

• ChemBase ID: 131337
• Molecular Formular: C21H30N4O5
• Molecular Mass: 418.4867
• Monoisotopic Mass: 418.22162008
• SMILES: CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)OCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O5/c1-14(2)11-16(19(27)23-12-18(22)26)24-20(28)17-9-6-10-25(17)21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)
• InChIKey: OHIXEKXBUUHYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-({1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-{[1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidine-1-carboxylate
• Synonyms: Z-Pro-Leu-Gly amide

Database IDs

• CAS Number: 14485-80-4
• MDL Number: MFCD00057240
• PubChem SID: 24892745; 162225615
• PubChem CID: 3273906

CALCULATED PROPERTIES

• Acid pKa: 12.210433
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6619303
• LogD (pH = 7.4): 0.6619245
• Log P: 0.66193044
• Molar Refractivity: 109.4631 cm^3
• Polarizability: 42.81248 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

DETAILS

Sigma Aldrich - C5002

Amino Acid Sequence
Z-Pro-Leu-Gly-NH2