2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid

C25H23NO7 — CID 2907634

IUPAC2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
SMILESCOc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C25H23NO7/c1-31-19-11-5-17(6-12-19)23(27)26-22(24(28)29)15-16-3-9-21(10-4-16)33-25(30)18-7-13-20(32-2)14-8-18/h3-14,22H,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXIRZJQWSRVGDOH-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.35
Rot. Bonds9

About 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid

2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 2907634) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
PubChem CID2907634
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
SMILESCOc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C25H23NO7/c1-31-19-11-5-17(6-12-19)23(27)26-22(24(28)29)15-16-3-9-21(10-4-16)33-25(30)18-7-13-20(32-2)14-8-18/h3-14,22H,15H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyXIRZJQWSRVGDOH-UHFFFAOYSA-N
XLogP3.35
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 76818988
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
CID 141449215
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid
CID 58545798
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
(2S)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54765150
(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764375
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid (CID 2907634) is 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid is COc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid?
The InChIKey is XIRZJQWSRVGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c1-31-19-11-5-17(6-12-19)23(27)26-22(24(28)29)15-16-3-9-21(10-4-16)33-25(30)18-7-13-20(32-2)14-8-18/h3-14,22H,15H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid?
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 449.46 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 2907634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).