4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid

C16H14N2O5 — CID 127562090

IUPAC4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(O)Cc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H14N2O5/c19-14(20)9-10-1-5-12(6-2-10)17-16(23)18-13-7-3-11(4-8-13)15(21)22/h1-8H,9H2,(H,19,20)(H,21,22)(H2,17,18,23)
InChIKeyAAPXZCZBCSMBOW-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.66
Rot. Bonds5

About 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid

4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid (PubChem CID 127562090) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
PubChem CID127562090
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(O)Cc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H14N2O5/c19-14(20)9-10-1-5-12(6-2-10)17-16(23)18-13-7-3-11(4-8-13)15(21)22/h1-8H,9H2,(H,19,20)(H,21,22)(H2,17,18,23)
InChIKeyAAPXZCZBCSMBOW-UHFFFAOYSA-N
XLogP2.66
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
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2-[4-(2-methylprop-1-enylcarbamoylamino)phenyl]acetic acid
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2-[4-(3-methylpentan-3-ylcarbamoylamino)phenyl]acetic acid
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2-[4-[(4-pyrrol-1-ylphenyl)carbamoylamino]phenyl]acetic acid
CID 108886748
2-[4-[(2-iodophenyl)carbamoylamino]phenyl]acetic acid
CID 61185205
2-[4-(3,3-dimethylbutan-2-ylcarbamoylamino)phenyl]acetic acid
CID 104829403
1-[4-[2-oxo-2-[4-(2-oxo-3-phenylpropyl)phenyl]ethyl]phenyl]-3-phenylurea
CID 58506375
2-[4-(2-methylpropylcarbamoylamino)phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid (CID 127562090) is 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid is O=C(O)Cc1ccc(NC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is AAPXZCZBCSMBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-14(20)9-10-1-5-12(6-2-10)17-16(23)18-13-7-3-11(4-8-13)15(21)22/h1-8H,9H2,(H,19,20)(H,21,22)(H2,17,18,23).
What are the key properties of 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid?
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 314.30 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 127562090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).