5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid

C14H17ClN2O4 — CID 62965912

IUPAC5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESCNC(=O)c1cc(NC(=O)CC(C)CC(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-8(6-13(19)20)5-12(18)17-9-3-4-11(15)10(7-9)14(21)16-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyFNJCUMLSQVWTFP-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.14
Rot. Bonds6

About 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid

5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid (PubChem CID 62965912) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
PubChem CID62965912
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
SMILESCNC(=O)c1cc(NC(=O)CC(C)CC(=O)O)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-8(6-13(19)20)5-12(18)17-9-3-4-11(15)10(7-9)14(21)16-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyFNJCUMLSQVWTFP-UHFFFAOYSA-N
XLogP2.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62965409
2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide
CID 54867174
2-chloro-N-methyl-5-(2-methylpropanoylamino)benzamide
CID 47263248
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
2-chloro-N-methyl-5-[4-(propan-2-ylamino)butanoylamino]benzamide
CID 60928255
2-chloro-N-methyl-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 79196615
2-chloro-5-(5-hydroxypentanoylamino)-N-methylbenzamide
CID 79198792
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
2-chloro-5-[3-(ethylamino)propanoylamino]-N-methylbenzamide
CID 62835283
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
4-[[2-chloro-5-(3-methylbutanoylamino)benzoyl]amino]-2-methylbenzoic acid
CID 119240331
2-chloro-N-[3-(methylamino)propyl]-5-(3-methylbutanoylamino)benzamide
CID 119430523

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid (CID 62965912) is 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid is CNC(=O)c1cc(NC(=O)CC(C)CC(=O)O)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid?
The InChIKey is FNJCUMLSQVWTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8(6-13(19)20)5-12(18)17-9-3-4-11(15)10(7-9)14(21)16-2/h3-4,7-8H,5-6H2,1-2H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid?
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).