2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C26H24N2O8 — CID 3417680

IUPAC2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O8/c29-19-9-1-15(2-10-19)13-21(25(33)34)27-23(31)17-5-7-18(8-6-17)24(32)28-22(26(35)36)14-16-3-11-20(30)12-4-16/h1-12,21-22,29-30H,13-14H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)
InChIKeyCZGJWZOWBWTXGQ-UHFFFAOYSA-N
MW492.48 g/mol
LogP1.95
Rot. Bonds10

About 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 3417680) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID3417680
Molecular FormulaC26H24N2O8
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O8/c29-19-9-1-15(2-10-19)13-21(25(33)34)27-23(31)17-5-7-18(8-6-17)24(32)28-22(26(35)36)14-16-3-11-20(30)12-4-16/h1-12,21-22,29-30H,13-14H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)
InChIKeyCZGJWZOWBWTXGQ-UHFFFAOYSA-N
XLogP1.95
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 51.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
2-(2,1,3-benzothiadiazole-5-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167779564
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 3417680) is 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is CZGJWZOWBWTXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8/c29-19-9-1-15(2-10-19)13-21(25(33)34)27-23(31)17-5-7-18(8-6-17)24(32)28-22(26(35)36)14-16-3-11-20(30)12-4-16/h1-12,21-22,29-30H,13-14H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 492.48 g/mol, XLogP of 1.95, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 3417680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).