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

C31H34N2O7 — CID 54764455

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

(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 54764455) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• PubChem CID: 54764455
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: (2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(C(N)=O)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C31H34N2O7/c1-2-3-4-5-6-19-39-25-17-13-24(14-18-25)31(38)40-26-15-7-21(8-16-26)20-27(30(36)37)33-29(35)23-11-9-22(10-12-23)28(32)34/h7-18,27H,2-6,19-20H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/t27-/m0/s1
• InChIKey: YGZWAOJJGNNKCL-MHZLTWQESA-N
• XLogP: 4.78
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
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-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 54764455) is (2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

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

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

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

The InChIKey is YGZWAOJJGNNKCL-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N2O7/c1-2-3-4-5-6-19-39-25-17-13-24(14-18-25)31(38)40-26-15-7-21(8-16-26)20-27(30(36)37)33-29(35)23-11-9-22(10-12-23)28(32)34/h7-18,27H,2-6,19-20H2,1H3,(H2,32,34)(H,33,35)(H,36,37)/t27-/m0/s1.

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

(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 546.62 g/mol, XLogP of 4.78, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 54764455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).