4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

C13H17ClN2O5 — CID 3379069

IUPAC4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CC(NCCO)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-21-11-3-2-8(14)6-9(11)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)
InChIKeyBYBVGHPUYJLZHN-UHFFFAOYSA-N
MW316.74 g/mol
LogP0.71
Rot. Bonds8

About 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid

4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (PubChem CID 3379069) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
PubChem CID3379069
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CC(NCCO)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c1-21-11-3-2-8(14)6-9(11)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)
InChIKeyBYBVGHPUYJLZHN-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

4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7591987
4-(2,5-dichloroanilino)-2-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
CID 3378943
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
4-(3,5-dichloroanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18581192
2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858530
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid (CID 3379069) is 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is COc1ccc(Cl)cc1NC(=O)CC(NCCO)C(=O)O.
What is the InChIKey of 4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
The InChIKey is BYBVGHPUYJLZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-21-11-3-2-8(14)6-9(11)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-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid?
4-(5-chloro-2-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-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3379069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).