3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid

C14H18ClNO4 — CID 138029072

IUPAC3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C14H18ClNO4/c1-3-14(4-2,8-12(18)19)16-13(20)10-7-9(17)5-6-11(10)15/h5-7,17H,3-4,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyIMRBJXZXXDQMDH-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.81
Rot. Bonds6

About 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid

3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid (PubChem CID 138029072) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid
PubChem CID138029072
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1cc(O)ccc1Cl
InChIInChI=1S/C14H18ClNO4/c1-3-14(4-2,8-12(18)19)16-13(20)10-7-9(17)5-6-11(10)15/h5-7,17H,3-4,8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyIMRBJXZXXDQMDH-UHFFFAOYSA-N
XLogP2.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-ethylpentanoic acid
CID 120532514
2-chloro-N-(1-chloro-2-methylbutan-2-yl)-5-hydroxybenzamide
CID 106503133
3-[(4-chloro-3-fluorobenzoyl)amino]-3-ethylpentanoic acid
CID 120532577
2-chloro-N-(4-chloro-2-methylbutan-2-yl)-5-hydroxybenzamide
CID 106503218
N-(1-amino-2,3-dimethylbutan-2-yl)-2-chloro-5-hydroxybenzamide
CID 106502689
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-5-(2-methylpropanoylamino)benzamide
CID 119572129
3-ethyl-3-[(2-oxo-1H-quinoline-4-carbonyl)amino]pentanoic acid
CID 120532420
2-chloro-5-hydroxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 106502576
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
CID 107868120
2-chloro-5-hydroxy-N',N'-dimethylbenzohydrazide
CID 106502069
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
2-chloro-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304558

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid?
The IUPAC name of 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid (CID 138029072) is 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid?
The canonical SMILES for 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)NC(=O)c1cc(O)ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid?
The InChIKey is IMRBJXZXXDQMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-3-14(4-2,8-12(18)19)16-13(20)10-7-9(17)5-6-11(10)15/h5-7,17H,3-4,8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid?
3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-hydroxybenzoyl)amino]-3-ethylpentanoic acid is sourced from PubChem (CID 138029072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).