2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid

C27H27ClN2O8 — CID 56986176

About 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid

2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid (PubChem CID 56986176) has the molecular formula C27H27ClN2O8 and a molecular weight of 542.97 g/mol. Its IUPAC name is 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid
• PubChem CID: 56986176
• Molecular Formula: C27H27ClN2O8
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid
• SMILES: O=C(O)COc1ccc(C[C@H](NC(=O)c2ccoc2)C(=O)NCCCCc2ccc(Cl)cc2)cc1C(=O)O
• InChI: InChI=1S/C27H27ClN2O8/c28-20-7-4-17(5-8-20)3-1-2-11-29-26(34)22(30-25(33)19-10-12-37-15-19)14-18-6-9-23(38-16-24(31)32)21(13-18)27(35)36/h4-10,12-13,15,22H,1-3,11,14,16H2,(H,29,34)(H,30,33)(H,31,32)(H,35,36)/t22-/m0/s1
• InChIKey: SXDFYKTVDDDPQU-QFIPXVFZSA-N
• XLogP: 3.57
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.97
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid?

The IUPAC name of 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid (CID 56986176) is 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid.

What is the SMILES notation for 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid?

The canonical SMILES for 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid is O=C(O)COc1ccc(C[C@H](NC(=O)c2ccoc2)C(=O)NCCCCc2ccc(Cl)cc2)cc1C(=O)O.

What is the InChIKey of 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid?

The InChIKey is SXDFYKTVDDDPQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27ClN2O8/c28-20-7-4-17(5-8-20)3-1-2-11-29-26(34)22(30-25(33)19-10-12-37-15-19)14-18-6-9-23(38-16-24(31)32)21(13-18)27(35)36/h4-10,12-13,15,22H,1-3,11,14,16H2,(H,29,34)(H,30,33)(H,31,32)(H,35,36)/t22-/m0/s1.

What are the key properties of 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid?

2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid has a molecular weight of 542.97 g/mol, XLogP of 3.57, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 56986176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).