(2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

C30H31F2NO6 — CID 54764039

About (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

(2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 54764039) has the molecular formula C30H31F2NO6 and a molecular weight of 539.58 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• PubChem CID: 54764039
• Molecular Formula: C30H31F2NO6
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(F)c(F)c3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H31F2NO6/c1-2-3-4-5-6-17-38-23-14-9-21(10-15-23)30(37)39-24-12-7-20(8-13-24)18-27(29(35)36)33-28(34)22-11-16-25(31)26(32)19-22/h7-16,19,27H,2-6,17-18H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1
• InChIKey: MFZKSUKTPBUXGV-MHZLTWQESA-N
• XLogP: 5.96
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 54764039) is (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(F)c(F)c3)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The InChIKey is MFZKSUKTPBUXGV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F2NO6/c1-2-3-4-5-6-17-38-23-14-9-21(10-15-23)30(37)39-24-12-7-20(8-13-24)18-27(29(35)36)33-28(34)22-11-16-25(31)26(32)19-22/h7-16,19,27H,2-6,17-18H2,1H3,(H,33,34)(H,35,36)/t27-/m0/s1.

What are the key properties of (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

(2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 539.58 g/mol, XLogP of 5.96, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,4-difluorobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 54764039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).