3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid

C13H16ClNO3 — CID 166311566

IUPAC3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-13(2,12(17)18)8-15(3)11(16)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyBMSGHVZEWVJHET-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.52
Rot. Bonds4

About 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid

3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 166311566) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid
PubChem CID166311566
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO3/c1-13(2,12(17)18)8-15(3)11(16)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyBMSGHVZEWVJHET-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62823161
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
2-[(2-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399794
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethylbenzamide
CID 79652872
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-chloro-N-methylbenzamide
CID 115267700
3-(2-methoxycarbonyl-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79619521
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 103840160
2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-3-carboxamide
CID 79389751
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
3-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 82482408
N-(3-amino-2,2-dimethylpropyl)-2-chloro-4-iodo-N-methylbenzamide;hydrochloride
CID 119654041
N-[(3-aminophenyl)methyl]-2-chloro-N-methylbenzamide
CID 43457723

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid (CID 166311566) is 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid is CN(CC(C)(C)C(=O)O)C(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is BMSGHVZEWVJHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2,12(17)18)8-15(3)11(16)9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid?
3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 166311566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).