2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid

C32H33N3O12 — CID 10439239

About 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid

2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid (PubChem CID 10439239) has the molecular formula C32H33N3O12 and a molecular weight of 651.63 g/mol. Its IUPAC name is 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid
• PubChem CID: 10439239
• Molecular Formula: C32H33N3O12
• Molecular Weight: 651.63 g/mol
• Exact Mass: 651.21
• IUPAC Name: 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid
• SMILES: COC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cc(C)cc(O)c1C(=O)O
• InChI: InChI=1S/C32H33N3O12/c1-18-15-24(36)26(30(41)42)25(16-18)47-14-6-5-13-33-27(37)22(34-32(45)46-2)17-19-9-11-20(12-10-19)35(28(38)31(43)44)23-8-4-3-7-21(23)29(39)40/h3-4,7-12,15-16,22,36H,5-6,13-14,17H2,1-2H3,(H,33,37)(H,34,45)(H,39,40)(H,41,42)(H,43,44)/t22-/m0/s1
• InChIKey: QRHFPAREAVMUDG-QFIPXVFZSA-N
• XLogP: 3.09
• TPSA: 229.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid?

The IUPAC name of 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid (CID 10439239) is 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid.

What is the SMILES notation for 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid?

The canonical SMILES for 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid is COC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cc(C)cc(O)c1C(=O)O.

What is the InChIKey of 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid?

The InChIKey is QRHFPAREAVMUDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H33N3O12/c1-18-15-24(36)26(30(41)42)25(16-18)47-14-6-5-13-33-27(37)22(34-32(45)46-2)17-19-9-11-20(12-10-19)35(28(38)31(43)44)23-8-4-3-7-21(23)29(39)40/h3-4,7-12,15-16,22,36H,5-6,13-14,17H2,1-2H3,(H,33,37)(H,34,45)(H,39,40)(H,41,42)(H,43,44)/t22-/m0/s1.

What are the key properties of 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid?

2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid has a molecular weight of 651.63 g/mol, XLogP of 3.09, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(2S)-3-[4-(2-carboxy-N-oxaloanilino)phenyl]-2-(methoxycarbonylamino)propanoyl]amino]butoxy]-6-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 10439239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).