4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid

C11H12N2O4 — CID 43452627

IUPAC4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid
SMILESCN(CC(N)=O)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-13(6-9(12)14)10(15)7-2-4-8(5-3-7)11(16)17/h2-5H,6H2,1H3,(H2,12,14)(H,16,17)
InChIKeyPXHAHGZAXLUYAK-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.06
Rot. Bonds4

About 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid

4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid (PubChem CID 43452627) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid
PubChem CID43452627
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid
SMILESCN(CC(N)=O)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-13(6-9(12)14)10(15)7-2-4-8(5-3-7)11(16)17/h2-5H,6H2,1H3,(H2,12,14)(H,16,17)
InChIKeyPXHAHGZAXLUYAK-UHFFFAOYSA-N
XLogP-0.06
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(2-amino-2-oxoethyl)-N-methylbenzamide
CID 43373883
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129
N-(2-amino-2-oxoethyl)-3,4-dimethoxy-N-methylbenzamide
CID 47210225
N-(2-amino-2-hydroxyiminoethyl)-N-methylbenzamide
CID 76928946
5-[(2-amino-2-oxoethyl)-methylcarbamoyl]thiophene-2-carboxylic acid
CID 43453001
N-(2-amino-2-oxoethyl)-3-bromo-N,4-dimethylbenzamide
CID 79466936
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
N-(2-amino-2-hydroxyiminoethyl)-N,4-dimethylbenzamide
CID 76929049
N-(2-amino-2-oxoethyl)-N-methyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614582
4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid
CID 112555217
N-(2-amino-2-oxoethyl)-3-fluoro-N-methylbenzamide
CID 47210213
N-(2-amino-2-oxoethyl)-3-bromo-4-methoxy-N-methylbenzamide
CID 47210346

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid (CID 43452627) is 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid is CN(CC(N)=O)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid?
The InChIKey is PXHAHGZAXLUYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-13(6-9(12)14)10(15)7-2-4-8(5-3-7)11(16)17/h2-5H,6H2,1H3,(H2,12,14)(H,16,17).
What are the key properties of 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid?
4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid has a molecular weight of 236.23 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid is sourced from PubChem (CID 43452627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).