2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid

C13H16Cl2N2O3 — CID 65263564

IUPAC2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(Cl)c(NC(=O)CNC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7-4-5-8(14)11(10(7)15)17-9(18)6-16-13(2,3)12(19)20/h4-5,16H,6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPSUKZZXBIBFERU-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.69
Rot. Bonds5

About 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid

2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid (PubChem CID 65263564) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
PubChem CID65263564
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
SMILESCc1ccc(Cl)c(NC(=O)CNC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C13H16Cl2N2O3/c1-7-4-5-8(14)11(10(7)15)17-9(18)6-16-13(2,3)12(19)20/h4-5,16H,6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPSUKZZXBIBFERU-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 27149947
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
2-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263865
2-(butan-2-ylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 60646972
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166
1-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81157002
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771647
(3Z)-3-amino-N-(2,6-dichloro-3-methylphenyl)-3-hydroxyiminopropanamide
CID 43156022
2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801477
5-bromo-N-(2,6-dichloro-3-methylphenyl)pentanamide
CID 107907179
2-amino-N-(2,6-dichloro-3-methylphenyl)-2-ethylbutanamide
CID 79809129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid (CID 65263564) is 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid is Cc1ccc(Cl)c(NC(=O)CNC(C)(C)C(=O)O)c1Cl.
What is the InChIKey of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid?
The InChIKey is PSUKZZXBIBFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7-4-5-8(14)11(10(7)15)17-9(18)6-16-13(2,3)12(19)20/h4-5,16H,6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid?
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid has a molecular weight of 319.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65263564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).