(2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

C31H32F3NO3 — CID 59808246

About (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 59808246) has the molecular formula C31H32F3NO3 and a molecular weight of 523.60 g/mol. Its IUPAC name is (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 59808246
• Molecular Formula: C31H32F3NO3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
• SMILES: CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C31H32F3NO3/c1-2-3-5-8-23-11-13-26(14-12-23)22-35(28(30(37)38)21-25-9-6-4-7-10-25)29(36)20-17-24-15-18-27(19-16-24)31(32,33)34/h4,6-7,9-20,28H,2-3,5,8,21-22H2,1H3,(H,37,38)/b20-17+/t28-/m0/s1
• InChIKey: JMJDIQJVZDADEJ-YJWXQWNFSA-N
• XLogP: 7.18
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 59808246) is (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is CCCCCc1ccc(CN(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)[C@@H](Cc2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

The InChIKey is JMJDIQJVZDADEJ-YJWXQWNFSA-N. The full InChI is InChI=1S/C31H32F3NO3/c1-2-3-5-8-23-11-13-26(14-12-23)22-35(28(30(37)38)21-25-9-6-4-7-10-25)29(36)20-17-24-15-18-27(19-16-24)31(32,33)34/h4,6-7,9-20,28H,2-3,5,8,21-22H2,1H3,(H,37,38)/b20-17+/t28-/m0/s1.

What are the key properties of (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 523.60 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-pentylphenyl)methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59808246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).