4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

C13H17ClN2O5 — CID 18858300

IUPAC4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CC(NCCO)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-21-11-3-2-8(6-9(11)14)16-12(18)7-10(13(19)20)15-4-5-17/h2-3,6,10,15,17H,4-5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyFCIXGHGHKZZSKE-UHFFFAOYSA-N
MW316.74 g/mol
LogP0.71
Rot. Bonds8

About 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 18858300) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
PubChem CID18858300
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)CC(NCCO)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O5/c1-21-11-3-2-8(6-9(11)14)16-12(18)7-10(13(19)20)15-4-5-17/h2-3,6,10,15,17H,4-5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyFCIXGHGHKZZSKE-UHFFFAOYSA-N
XLogP0.71
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
(2S)-4-(3-chloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 7166054
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
4-[[(3R)-3-carboxy-3-(2-hydroxyethylamino)propanoyl]amino]benzoic acid
CID 27331834
N-(3-chloro-4-methoxyphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683803
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 2959650
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
CID 112519196
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 18858300) is 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is COc1ccc(NC(=O)CC(NCCO)C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The InChIKey is FCIXGHGHKZZSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-21-11-3-2-8(6-9(11)14)16-12(18)7-10(13(19)20)15-4-5-17/h2-3,6,10,15,17H,4-5,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid has a molecular weight of 316.74 g/mol, XLogP of 0.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18858300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).