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

C35H41NO7 — CID 54764375

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

(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 54764375) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• PubChem CID: 54764375
• Molecular Formula: C35H41NO7
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.29
• IUPAC Name: (2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(OC4CCCC4)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C35H41NO7/c1-2-3-4-5-8-23-41-28-19-15-27(16-20-28)35(40)43-31-17-11-25(12-18-31)24-32(34(38)39)36-33(37)26-13-21-30(22-14-26)42-29-9-6-7-10-29/h11-22,29,32H,2-10,23-24H2,1H3,(H,36,37)(H,38,39)/t32-/m0/s1
• InChIKey: RGKVQYLHSHSMIC-YTTGMZPUSA-N
• XLogP: 7.00
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	7.00
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-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 54764375) is (2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(OC4CCCC4)cc3)C(=O)O)cc2)cc1.

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

The InChIKey is RGKVQYLHSHSMIC-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H41NO7/c1-2-3-4-5-8-23-41-28-19-15-27(16-20-28)35(40)43-31-17-11-25(12-18-31)24-32(34(38)39)36-33(37)26-13-21-30(22-14-26)42-29-9-6-7-10-29/h11-22,29,32H,2-10,23-24H2,1H3,(H,36,37)(H,38,39)/t32-/m0/s1.

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

(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 587.71 g/mol, XLogP of 7.00, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 54764375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).