5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid

C18H15NO7 — CID 162349981

IUPAC5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)NCC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H15NO7/c20-15(11-6-12(16(21)22)8-13(7-11)17(23)24)19-9-14(18(25)26)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyULSBOXXXHIEWMH-UHFFFAOYSA-N
MW357.32 g/mol
LogP1.68
Rot. Bonds7

About 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid

5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 162349981) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID162349981
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Name5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(C(=O)NCC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C18H15NO7/c20-15(11-6-12(16(21)22)8-13(7-11)17(23)24)19-9-14(18(25)26)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyULSBOXXXHIEWMH-UHFFFAOYSA-N
XLogP1.68
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-3-[[3-(propylcarbamoyl)benzoyl]amino]propanoic acid
CID 119254516
3-[(4-iodobenzoyl)amino]-2-phenylpropanoic acid
CID 62883684
3-[(5-iodothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 79685262
3-[(5-bromothiophene-3-carbonyl)amino]-2-phenylpropanoic acid
CID 62884007
2-phenyl-3-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921485
3-(furan-3-carbonylamino)-2-phenylpropanoic acid
CID 62883834
2-phenyl-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120528817
3-[(5-hydroxypyridine-3-carbonyl)amino]-2-phenylpropanoic acid
CID 63851328
3-[(2,6-dichlorobenzoyl)amino]-2-phenylpropanoic acid
CID 155944087
3-[(2-fluorobenzoyl)amino]-2-phenylpropanoic acid
CID 62882788
2-phenyl-3-(1H-pyrazole-5-carbonylamino)propanoic acid
CID 55128680
2-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 62883489

Frequently Asked Questions

What is the IUPAC name of 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid (CID 162349981) is 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(C(=O)NCC(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ULSBOXXXHIEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7/c20-15(11-6-12(16(21)22)8-13(7-11)17(23)24)19-9-14(18(25)26)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid?
5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 357.32 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-carboxy-2-phenylethyl)carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 162349981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).