4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid

C12H15ClN2O3 — CID 80539385

IUPAC4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(Cl)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-7(12(17)18)4-5-15-10-6-8(13)2-3-9(10)11(14)16/h2-3,6-7,15H,4-5H2,1H3,(H2,14,16)(H,17,18)
InChIKeyZUIOXNMVEOTMSS-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.96
Rot. Bonds6

About 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid

4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid (PubChem CID 80539385) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
PubChem CID80539385
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
SMILESCC(CCNc1cc(Cl)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-7(12(17)18)4-5-15-10-6-8(13)2-3-9(10)11(14)16/h2-3,6-7,15H,4-5H2,1H3,(H2,14,16)(H,17,18)
InChIKeyZUIOXNMVEOTMSS-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
CID 63092321
2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
CID 115220532
3-(2-carbamoyl-4-chloroanilino)propanoic acid
CID 62492779
2-[2-(4-aminocyclohexyl)oxyethylamino]-4-chlorobenzamide
CID 63871527

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid (CID 80539385) is 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid is CC(CCNc1cc(Cl)ccc1C(N)=O)C(=O)O.
What is the InChIKey of 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid?
The InChIKey is ZUIOXNMVEOTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(12(17)18)4-5-15-10-6-8(13)2-3-9(10)11(14)16/h2-3,6-7,15H,4-5H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid?
4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid has a molecular weight of 270.72 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid is sourced from PubChem (CID 80539385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).