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

C12H14ClNO3 — CID 63194263

IUPAC3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=O)NCC(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-7-3-4-9(5-10(7)13)11(15)14-6-8(2)12(16)17/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDLJJMSQULJWXEC-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.10
Rot. Bonds4

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

3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid (PubChem CID 63194263) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
PubChem CID63194263
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=O)NCC(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H14ClNO3/c1-7-3-4-9(5-10(7)13)11(15)14-6-8(2)12(16)17/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDLJJMSQULJWXEC-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-chloro-4-methylbenzamide
CID 76988296
3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144324
3-chloro-N-(2-hydroxy-4-methylpentyl)-4-methylbenzamide
CID 103770930
3-chloro-4-methyl-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120828729
3-chloro-4-methyl-N-phenacylbenzamide
CID 64991400
2-methyl-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 106752586
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
4-N-(3-chloro-4-methylphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043947
3-[(2,4-dichlorobenzoyl)amino]-2-methylpropanoic acid
CID 62676717
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid (CID 63194263) is 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid is Cc1ccc(C(=O)NCC(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is DLJJMSQULJWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7-3-4-9(5-10(7)13)11(15)14-6-8(2)12(16)17/h3-5,8H,6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid?
3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 63194263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).