(2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

C31H34FNO7 — CID 54765150

About (2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

(2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 54765150) has the molecular formula C31H34FNO7 and a molecular weight of 551.61 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• PubChem CID: 54765150
• Molecular Formula: C31H34FNO7
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: (2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(OC)c(F)c3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C31H34FNO7/c1-3-4-5-6-7-18-39-24-15-10-22(11-16-24)31(37)40-25-13-8-21(9-14-25)19-27(30(35)36)33-29(34)23-12-17-28(38-2)26(32)20-23/h8-17,20,27H,3-7,18-19H2,1-2H3,(H,33,34)(H,35,36)/t27-/m0/s1
• InChIKey: HMZYASMFOPRDCG-MHZLTWQESA-N
• XLogP: 5.83
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 54765150) is (2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

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

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

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

The InChIKey is HMZYASMFOPRDCG-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34FNO7/c1-3-4-5-6-7-18-39-24-15-10-22(11-16-24)31(37)40-25-13-8-21(9-14-25)19-27(30(35)36)33-29(34)23-12-17-28(38-2)26(32)20-23/h8-17,20,27H,3-7,18-19H2,1-2H3,(H,33,34)(H,35,36)/t27-/m0/s1.

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

(2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 551.61 g/mol, XLogP of 5.83, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 54765150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).