3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid

C14H18ClNO4 — CID 82317224

IUPAC3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid
SMILESCc1c(Cl)cccc1N(CC(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-8(13(17)18)7-16(10(3)14(19)20)12-6-4-5-11(15)9(12)2/h4-6,8,10H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZVDSGSPPQJXTDZ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.65
Rot. Bonds6

About 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid

3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid (PubChem CID 82317224) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid
PubChem CID82317224
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid
SMILESCc1c(Cl)cccc1N(CC(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-8(13(17)18)7-16(10(3)14(19)20)12-6-4-5-11(15)9(12)2/h4-6,8,10H,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZVDSGSPPQJXTDZ-UHFFFAOYSA-N
XLogP2.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.65
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
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
CID 82317155
3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
CID 100519415
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
CID 58135098
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
2-methyl-3-[naphthalen-1-yl(propan-2-yl)amino]propanoic acid
CID 82318728
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
CID 82318030
N-(3-chloro-2-methylphenyl)-N-propan-2-ylcarbamate
CID 57373992
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
3-(N-(2-methoxyacetyl)-2,3-dimethylanilino)-2-methylpropanoic acid
CID 82321815

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid (CID 82317224) is 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid is Cc1c(Cl)cccc1N(CC(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid?
The InChIKey is ZVDSGSPPQJXTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-8(13(17)18)7-16(10(3)14(19)20)12-6-4-5-11(15)9(12)2/h4-6,8,10H,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid?
3-[N-(1-carboxyethyl)-3-chloro-2-methylanilino]-2-methylpropanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.65, 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)-3-chloro-2-methylanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82317224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).