2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid

C17H17ClN2O3 — CID 3379413

IUPAC2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
SMILESO=C(CC(NCc1ccccc1)C(=O)O)Nc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3/c18-13-8-4-5-9-14(13)20-16(21)10-15(17(22)23)19-11-12-6-2-1-3-7-12/h1-9,15,19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyYGQYUZGBVAKIMP-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.91
Rot. Bonds7

About 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid

2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid (PubChem CID 3379413) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
PubChem CID3379413
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
SMILESO=C(CC(NCc1ccccc1)C(=O)O)Nc1ccccc1Cl
InChIInChI=1S/C17H17ClN2O3/c18-13-8-4-5-9-14(13)20-16(21)10-15(17(22)23)19-11-12-6-2-1-3-7-12/h1-9,15,19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyYGQYUZGBVAKIMP-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
CID 41397676
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 2212217
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592793
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
2-(2-aminoethylamino)-4-(2,3-dichloroanilino)-4-oxobutanoic acid;oxalic acid
CID 16807005
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
The IUPAC name of 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid (CID 3379413) is 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid is O=C(CC(NCc1ccccc1)C(=O)O)Nc1ccccc1Cl.
What is the InChIKey of 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
The InChIKey is YGQYUZGBVAKIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-13-8-4-5-9-14(13)20-16(21)10-15(17(22)23)19-11-12-6-2-1-3-7-12/h1-9,15,19H,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid?
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid has a molecular weight of 332.79 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 3379413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).