(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C16H22ClN3O3 — CID 7422185

IUPAC(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O3/c1-11-3-4-12(17)9-13(11)18-15(21)10-14(16(22)23)20-7-5-19(2)6-8-20/h3-4,9,14H,5-8,10H2,1-2H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyGYZXATFTZXORFK-AWEZNQCLSA-N
MW339.82 g/mol
LogP1.68
Rot. Bonds5

About (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 7422185) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID7422185
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C16H22ClN3O3/c1-11-3-4-12(17)9-13(11)18-15(21)10-14(16(22)23)20-7-5-19(2)6-8-20/h3-4,9,14H,5-8,10H2,1-2H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyGYZXATFTZXORFK-AWEZNQCLSA-N
XLogP1.68
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7421951
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422227
(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7166314
(2R)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711132
(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711131
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591839
(2R)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591841
4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18858489
N-(5-chloro-2-methylphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969556
4-(2,5-dichloroanilino)-2-morpholin-4-yl-4-oxobutanoic acid
CID 3377027

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 7422185) is (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is Cc1ccc(Cl)cc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1.
What is the InChIKey of (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is GYZXATFTZXORFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-11-3-4-12(17)9-13(11)18-15(21)10-14(16(22)23)20-7-5-19(2)6-8-20/h3-4,9,14H,5-8,10H2,1-2H3,(H,18,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 339.82 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 7422185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).