(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

C12H15ClN2O4 — CID 7166054

IUPAC(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCO)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c13-8-2-1-3-9(6-8)15-11(17)7-10(12(18)19)14-4-5-16/h1-3,6,10,14,16H,4-5,7H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyWHEKRKDIHSRVNE-JTQLQIEISA-N
MW286.71 g/mol
LogP0.70
Rot. Bonds7

About (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 7166054) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
PubChem CID7166054
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCO)C(=O)O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c13-8-2-1-3-9(6-8)15-11(17)7-10(12(18)19)14-4-5-16/h1-3,6,10,14,16H,4-5,7H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyWHEKRKDIHSRVNE-JTQLQIEISA-N
XLogP0.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
(2R)-4-(3-fluoroanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7592493
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
2-[2-(3-chloroanilino)-2-oxoethyl]pentanoic acid
CID 112517515

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 7166054) is (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is O=C(C[C@H](NCCO)C(=O)O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The InChIKey is WHEKRKDIHSRVNE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-8-2-1-3-9(6-8)15-11(17)7-10(12(18)19)14-4-5-16/h1-3,6,10,14,16H,4-5,7H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid has a molecular weight of 286.71 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7166054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).