methyl 2-[2-(2-formamidohexanamido)-4-methylpentanamido]-3-phenylpropanoate

• ChemBase ID: 131114
• Molecular Formular: C23H35N3O5
• Molecular Mass: 433.5411
• Monoisotopic Mass: 433.25767124
• SMILES: CCCCC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC)NC=O
• Canonical SMILES: CCCCC(C(=O)NC(C(=O)NC(C(=O)OC)Cc1ccccc1)CC(C)C)NC=O
• InChI: InChI=1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
• InChIKey: CMDJMPUKVKXWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(2-formamidohexanamido)-4-methylpentanamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-[2-(2-formamidohexanamido)-4-methylpentanamido]-3-phenylpropanoate
• Synonyms: N-Formyl-Nle-Leu-Phe methyl ester

Database IDs

• CAS Number: 77542-99-5
• MDL Number: MFCD00057577
• PubChem SID: 162225392
• PubChem CID: 443110

CALCULATED PROPERTIES

• Acid pKa: 12.137289
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5863886
• LogD (pH = 7.4): 2.586382
• Log P: 2.5863888
• Molar Refractivity: 116.8331 cm^3
• Polarizability: 46.05229 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - F1760

Application
Used in the study of chemoattractant antagonists