3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid

C16H22ClNO3 — CID 120532514

IUPAC3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-5-16(6-2,9-14(19)20)18-15(21)12-7-10(3)11(4)8-13(12)17/h7-8H,5-6,9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyNXSGMHZHLKIWHP-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.72
Rot. Bonds6

About 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid

3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid (PubChem CID 120532514) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid
PubChem CID120532514
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C16H22ClNO3/c1-5-16(6-2,9-14(19)20)18-15(21)12-7-10(3)11(4)8-13(12)17/h7-8H,5-6,9H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyNXSGMHZHLKIWHP-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid
CID 138029072
3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid
CID 120532577
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methoxy-2-methylpropanoic acid
CID 120531764
5-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzamide
CID 113434986
3-ethyl-3-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 120532617
4-[(2-chloro-4,5-dimethylbenzoyl)amino]pentanoic acid
CID 120534855
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
3-ethyl-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 120532558
3-ethyl-3-[(2-oxo-1H-quinoline-4-carbonyl)amino]pentanoic acid
CID 120532420
2-chloro-N-(6-hydroxyhexyl)-4,5-dimethylbenzamide
CID 110028260
5-chloro-2-(ethylamino)-N-(3-ethylpentan-3-yl)pyridine-4-carboxamide
CID 114923855

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid?
The IUPAC name of 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid (CID 120532514) is 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid?
The canonical SMILES for 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)NC(=O)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid?
The InChIKey is NXSGMHZHLKIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-5-16(6-2,9-14(19)20)18-15(21)12-7-10(3)11(4)8-13(12)17/h7-8H,5-6,9H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid?
3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid is sourced from PubChem (CID 120532514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).