3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid

C12H14ClNO4 — CID 114144324

IUPAC3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)11(15)14-6-10(18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNGLJBSLXOGZDIO-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.48
Rot. Bonds5

About 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid

3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid (PubChem CID 114144324) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
PubChem CID114144324
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)11(15)14-6-10(18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNGLJBSLXOGZDIO-UHFFFAOYSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 63194263
3-chloro-4-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120828729
3-chloro-N-(2-hydroxy-4-methylpentyl)-4-methylbenzamide
CID 103770930
3-[(4-fluoro-3-methoxybenzoyl)amino]-2-methoxypropanoic acid
CID 106108177
3-[(4-ethylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144332
3-[(3-aminobenzoyl)amino]-2-methoxypropanoic acid
CID 106109026
3-[(3,5-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107464
3-chloro-N-[2-(dimethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 163329159
2-methoxy-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoic acid
CID 106108102
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
CID 76988296
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 106107843
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid (CID 114144324) is 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)c1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid?
The InChIKey is NGLJBSLXOGZDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7-3-4-8(5-9(7)13)11(15)14-6-10(18-2)12(16)17/h3-5,10H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid?
3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).