3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid

C32H28N2O8 — CID 76818988

IUPAC3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)NC(Cc3ccc(OC(=O)c4ccc(O)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H28N2O8/c1-41-26-14-2-21(3-15-26)19-29(36)33-24-10-6-22(7-11-24)30(37)34-28(31(38)39)18-20-4-16-27(17-5-20)42-32(40)23-8-12-25(35)13-9-23/h2-17,28,35H,18-19H2,1H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyCDIRKJVXICSTRP-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.23
Rot. Bonds11

About 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid

3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 76818988) has the molecular formula C32H28N2O8 and a molecular weight of 568.58 g/mol. Its IUPAC name is 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
PubChem CID76818988
Molecular FormulaC32H28N2O8
Molecular Weight568.58 g/mol
Exact Mass568.18
IUPAC Name3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)NC(Cc3ccc(OC(=O)c4ccc(O)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H28N2O8/c1-41-26-14-2-21(3-15-26)19-29(36)33-24-10-6-22(7-11-24)30(37)34-28(31(38)39)18-20-4-16-27(17-5-20)42-32(40)23-8-12-25(35)13-9-23/h2-17,28,35H,18-19H2,1H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyCDIRKJVXICSTRP-UHFFFAOYSA-N
XLogP4.23
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
2-[(4-heptoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 158784090
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 76818980
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate
CID 58545911

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid (CID 76818988) is 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)NC(Cc3ccc(OC(=O)c4ccc(O)cc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is CDIRKJVXICSTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O8/c1-41-26-14-2-21(3-15-26)19-29(36)33-24-10-6-22(7-11-24)30(37)34-28(31(38)39)18-20-4-16-27(17-5-20)42-32(40)23-8-12-25(35)13-9-23/h2-17,28,35H,18-19H2,1H3,(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid?
3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 568.58 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 76818988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).