(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid

C18H19ClN2O3 — CID 6936442

IUPAC(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12-7-8-14(9-15(12)19)21-17(22)10-16(18(23)24)20-11-13-5-3-2-4-6-13/h2-9,16,20H,10-11H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyLUXLIWRAEZJBJX-MRXNPFEDSA-N
MW346.81 g/mol
LogP3.22
Rot. Bonds7

About (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid

(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid (PubChem CID 6936442) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
PubChem CID6936442
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)O)cc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12-7-8-14(9-15(12)19)21-17(22)10-16(18(23)24)20-11-13-5-3-2-4-6-13/h2-9,16,20H,10-11H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyLUXLIWRAEZJBJX-MRXNPFEDSA-N
XLogP3.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592793
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591759
(3R)-N-benzyl-N'-(3-chloro-4-methylphenyl)-3-methylpentanediamide
CID 7321085
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
CID 35526882
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
N-(3-chloro-4-methylphenyl)-3-methyl-5-oxo-5-[2-(3-phenylpropanoyl)hydrazinyl]pentanamide
CID 3498149
(3S)-N-(3-chloro-4-methylphenyl)-3-methyl-5-oxo-5-[2-(3-phenylpropanoyl)hydrazinyl]pentanamide
CID 7324444
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid (CID 6936442) is (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
The InChIKey is LUXLIWRAEZJBJX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-7-8-14(9-15(12)19)21-17(22)10-16(18(23)24)20-11-13-5-3-2-4-6-13/h2-9,16,20H,10-11H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid?
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid has a molecular weight of 346.81 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 6936442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).