2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid

C35H39N3O12 — CID 10009886

About 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid

2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid (PubChem CID 10009886) has the molecular formula C35H39N3O12 and a molecular weight of 693.71 g/mol. Its IUPAC name is 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid
• PubChem CID: 10009886
• Molecular Formula: C35H39N3O12
• Molecular Weight: 693.71 g/mol
• Exact Mass: 693.25
• IUPAC Name: 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid
• SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H39N3O12/c1-35(2,3)50-34(47)37-24(29(40)36-18-7-8-19-49-27-13-9-12-26(39)28(27)33(46)48-4)20-21-14-16-22(17-15-21)38(30(41)32(44)45)25-11-6-5-10-23(25)31(42)43/h5-6,9-17,24,39H,7-8,18-20H2,1-4H3,(H,36,40)(H,37,47)(H,42,43)(H,44,45)/t24-/m0/s1
• InChIKey: LNLMYOKSZGVUEE-DEOSSOPVSA-N
• XLogP: 4.04
• TPSA: 218.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid?

The IUPAC name of 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid (CID 10009886) is 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid.

What is the SMILES notation for 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid?

The canonical SMILES for 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid is COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid?

The InChIKey is LNLMYOKSZGVUEE-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H39N3O12/c1-35(2,3)50-34(47)37-24(29(40)36-18-7-8-19-49-27-13-9-12-26(39)28(27)33(46)48-4)20-21-14-16-22(17-15-21)38(30(41)32(44)45)25-11-6-5-10-23(25)31(42)43/h5-6,9-17,24,39H,7-8,18-20H2,1-4H3,(H,36,40)(H,37,47)(H,42,43)(H,44,45)/t24-/m0/s1.

What are the key properties of 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid?

2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid has a molecular weight of 693.71 g/mol, XLogP of 4.04, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 10009886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).