4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid

C13H16ClNO3 — CID 115165161

IUPAC4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9(13(17)18)8-12(16)15-7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyRDXBIOSUZVGHBF-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.11
Rot. Bonds6

About 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid

4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid (PubChem CID 115165161) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid
PubChem CID115165161
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9(13(17)18)8-12(16)15-7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyRDXBIOSUZVGHBF-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]azanium
CID 9336451
2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 61380462
N-[2-(4-chlorophenyl)ethyl]-3-(3-methylbutylamino)propanamide
CID 109027901
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxypropanoic acid
CID 61381103
N-[2-(4-chlorophenyl)ethyl]-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147701
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209221
N-[2-(4-chlorophenyl)ethyl]-2-(4-propan-2-ylanilino)acetamide
CID 109002953
(3R)-3-acetamido-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 51923223

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid (CID 115165161) is 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid is CC(CC(=O)NCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid?
The InChIKey is RDXBIOSUZVGHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(13(17)18)8-12(16)15-7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid?
4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethylamino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115165161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).