2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid

C13H17ClN2O3 — CID 61398725

IUPAC2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)C(C)NC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-7(2)8(3)15-13(19)16-9-4-5-10(12(17)18)11(14)6-9/h4-8H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXTFUJFGZXDYKPN-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.20
Rot. Bonds4

About 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid

2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid (PubChem CID 61398725) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
PubChem CID61398725
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)C(C)NC(=O)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-7(2)8(3)15-13(19)16-9-4-5-10(12(17)18)11(14)6-9/h4-8H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXTFUJFGZXDYKPN-UHFFFAOYSA-N
XLogP3.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-methyl-4-(3-methylbutan-2-ylcarbamoylamino)benzamide
CID 47325828
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-chloro-4-(1-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 62842850
4-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoic acid
CID 61398318
4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
2-chloro-4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61399223
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
2-chloro-4-[(3-methoxy-2-methylpropanoyl)amino]benzoic acid
CID 119178957
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid (CID 61398725) is 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid is CC(C)C(C)NC(=O)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is XTFUJFGZXDYKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-7(2)8(3)15-13(19)16-9-4-5-10(12(17)18)11(14)6-9/h4-8H,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61398725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).