(2S)-2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]-3-phenylpropanoic acid

• ChemBase ID: 134035
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)/C=C/c1ccco1
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)/C=C/c1ccco1
• InChI: InChI=1S/C25H24N2O5/c28-23(14-13-20-12-7-15-32-20)26-21(16-18-8-3-1-4-9-18)24(29)27-22(25(30)31)17-19-10-5-2-6-11-19/h1-15,21-22H,16-17H2,(H,26,28)(H,27,29)(H,30,31)/b14-13+/t21-,22-/m0/s1
• InChIKey: JAPJOLBDXOXSKE-WQICJITCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]-3-phenylpropanoic acid
• Synonyms: N-(3-[2-Furyl]acryloyl)-Phe-Phe

Database IDs

• CAS Number: 83661-95-4
• MDL Number: MFCD00057254
• PubChem SID: 24894930; 162228312
• PubChem CID: 13859094

CALCULATED PROPERTIES

• Acid pKa: 3.8416224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7736944
• LogD (pH = 7.4): 0.19305333
• Log P: 3.4359477
• Molar Refractivity: 119.2836 cm^3
• Polarizability: 45.72535 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 10
• 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 - F7133

Substrates
Substrate for serum carboxypeptidase