5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid

C11H12ClN3O4 — CID 61197673

IUPAC5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
SMILESCN(CC(N)=O)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClN3O4/c1-15(5-9(13)16)11(19)14-6-2-3-8(12)7(4-6)10(17)18/h2-4H,5H2,1H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyJKQFDOPWDVAVNL-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.99
Rot. Bonds4

About 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid

5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid (PubChem CID 61197673) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
PubChem CID61197673
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid
SMILESCN(CC(N)=O)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClN3O4/c1-15(5-9(13)16)11(19)14-6-2-3-8(12)7(4-6)10(17)18/h2-4H,5H2,1H3,(H2,13,16)(H,14,19)(H,17,18)
InChIKeyJKQFDOPWDVAVNL-UHFFFAOYSA-N
XLogP0.99
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
2-chloro-5-[[3-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 114230397
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080
5-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 61198437
2-chloro-5-(2-ethylbutanoylamino)benzoic acid
CID 60778386
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]thiophene-3-carboxylic acid
CID 63113966
2-chloro-5-(3-chloropropanoylamino)benzoic acid
CID 43701853
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
2-chloro-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429324
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid (CID 61197673) is 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid is CN(CC(N)=O)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid?
The InChIKey is JKQFDOPWDVAVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-15(5-9(13)16)11(19)14-6-2-3-8(12)7(4-6)10(17)18/h2-4H,5H2,1H3,(H2,13,16)(H,14,19)(H,17,18).
What are the key properties of 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid?
5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid has a molecular weight of 285.69 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 61197673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).