2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid

C11H13ClN2O3 — CID 3373131

IUPAC2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-6-2-3-7(12)4-9(6)14-10(15)5-8(13)11(16)17/h2-4,8H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyJNDAATRNOMTGEP-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.39
Rot. Bonds4

About 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid

2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid (PubChem CID 3373131) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
PubChem CID3373131
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H13ClN2O3/c1-6-2-3-7(12)4-9(6)14-10(15)5-8(13)11(16)17/h2-4,8H,5,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyJNDAATRNOMTGEP-UHFFFAOYSA-N
XLogP1.39
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
4-(5-chloro-2-methylanilino)-2-(diethylamino)-4-oxobutanoic acid
CID 3375156
N-(5-chloro-2-methylphenyl)-3-phenylbutanamide
CID 2915392
2-amino-4-oxo-4-(2,3,4-trimethylanilino)butanoic acid
CID 115180979
4-amino-N-(5-chloro-2-methylphenyl)pentanamide;hydrochloride
CID 120558801
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
3-(4-aminophenyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 104502076
(2R)-4-(5-chloro-2-methylanilino)-2-(dimethylazaniumyl)-4-oxobutanoate
CID 7166343
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795375
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62697159
3-acetamido-N-(5-chloro-2-methylphenyl)-3-(4-chlorophenyl)propanamide
CID 51195326
2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
CID 91337072

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid (CID 3373131) is 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid is Cc1ccc(Cl)cc1NC(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
The InChIKey is JNDAATRNOMTGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-6-2-3-7(12)4-9(6)14-10(15)5-8(13)11(16)17/h2-4,8H,5,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid?
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid has a molecular weight of 256.69 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3373131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).