(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid

C15H21ClN2O2 — CID 94711131

IUPAC(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
SMILESCc1ccc(Cl)cc1C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-11-3-4-13(16)9-12(11)10-14(15(19)20)18-7-5-17(2)6-8-18/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyGWBUODULRRVQIG-AWEZNQCLSA-N
MW296.80 g/mol
LogP1.89
Rot. Bonds4

About (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid

(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid (PubChem CID 94711131) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
PubChem CID94711131
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
SMILESCc1ccc(Cl)cc1C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-11-3-4-13(16)9-12(11)10-14(15(19)20)18-7-5-17(2)6-8-18/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyGWBUODULRRVQIG-AWEZNQCLSA-N
XLogP1.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711132
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
CID 94711129
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
(2S)-3-(2,5-dimethylphenyl)-2-morpholin-4-ylpropanoic acid
CID 94693944
(2R)-3-(5-chloro-2-methylphenyl)-2-(dimethylamino)propanoic acid
CID 94687971
2-chloro-3-(5-chloro-2-methylphenyl)propanoyl chloride
CID 82054638
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100554250
(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 680060
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid (CID 94711131) is (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid is Cc1ccc(Cl)cc1C[C@@H](C(=O)O)N1CCN(C)CC1.
What is the InChIKey of (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
The InChIKey is GWBUODULRRVQIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-3-4-13(16)9-12(11)10-14(15(19)20)18-7-5-17(2)6-8-18/h3-4,9,14H,5-8,10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
(2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid has a molecular weight of 296.80 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 94711131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).