2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid

C33H38N2O8 — CID 58545671

IUPAC2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(C)=O)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C33H38N2O8/c1-4-5-6-7-8-18-42-27-15-13-24(14-16-27)33(40)43-29-17-12-23(20-30(29)41-3)19-28(32(38)39)35-31(37)25-10-9-11-26(21-25)34-22(2)36/h9-17,20-21,28H,4-8,18-19H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyIGPHMGRRRIQDGJ-UHFFFAOYSA-N
MW590.67 g/mol
LogP5.65
Rot. Bonds16

About 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid

2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (PubChem CID 58545671) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
PubChem CID58545671
Molecular FormulaC33H38N2O8
Molecular Weight590.67 g/mol
Exact Mass590.26
IUPAC Name2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(C)=O)c3)C(=O)O)cc2OC)cc1
InChIInChI=1S/C33H38N2O8/c1-4-5-6-7-8-18-42-27-15-13-24(14-16-27)33(40)43-29-17-12-23(20-30(29)41-3)19-28(32(38)39)35-31(37)25-10-9-11-26(21-25)34-22(2)36/h9-17,20-21,28H,4-8,18-19H2,1-3H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyIGPHMGRRRIQDGJ-UHFFFAOYSA-N
XLogP5.65
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
CID 58545968
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58546109
2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545918
[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545994
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 123662223
[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545794
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546067
[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545817
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[[(2R)-2-methoxy-2-phenylacetyl]amino]benzoyl]amino]propanoic acid
CID 54765070

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The IUPAC name of 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid (CID 58545671) is 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(C)=O)c3)C(=O)O)cc2OC)cc1.
What is the InChIKey of 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
The InChIKey is IGPHMGRRRIQDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-4-5-6-7-8-18-42-27-15-13-24(14-16-27)33(40)43-29-17-12-23(20-30(29)41-3)19-28(32(38)39)35-31(37)25-10-9-11-26(21-25)34-22(2)36/h9-17,20-21,28H,4-8,18-19H2,1-3H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid?
2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid has a molecular weight of 590.67 g/mol, XLogP of 5.65, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 58545671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).