3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid

C13H16ClNO4 — CID 82317255

IUPAC3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
SMILESCC(CN(c1ccc(Cl)cc1)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8(12(16)17)7-15(9(2)13(18)19)11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWZUNYVSYMHYYAZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.34
Rot. Bonds6

About 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid

3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid (PubChem CID 82317255) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
PubChem CID82317255
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
SMILESCC(CN(c1ccc(Cl)cc1)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C13H16ClNO4/c1-8(12(16)17)7-15(9(2)13(18)19)11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWZUNYVSYMHYYAZ-UHFFFAOYSA-N
XLogP2.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(1-carboxyethyl)-2-chloroanilino]-2-methylpropanoic acid
CID 82317218
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
3-(4-bromo-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318715
3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid
CID 82317224
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
(2R)-2-(2,4-dichloro-N-ethylanilino)propanoic acid
CID 125045037
2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
CID 82318350
3-[tert-butyl-(4-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 82325390
3-(3,4-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317923

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid (CID 82317255) is 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid is CC(CN(c1ccc(Cl)cc1)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid?
The InChIKey is WZUNYVSYMHYYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(12(16)17)7-15(9(2)13(18)19)11-5-3-10(14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid?
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82317255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).