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

C15H21ClN2O2 — CID 94711129

IUPAC(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
SMILESCc1c(Cl)cccc1C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-11-12(4-3-5-13(11)16)10-14(15(19)20)18-8-6-17(2)7-9-18/h3-5,14H,6-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyXVQGWRZTFSTUSZ-AWEZNQCLSA-N
MW296.80 g/mol
LogP1.89
Rot. Bonds4

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

(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid (PubChem CID 94711129) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
PubChem CID94711129
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid
SMILESCc1c(Cl)cccc1C[C@@H](C(=O)O)N1CCN(C)CC1
InChIInChI=1S/C15H21ClN2O2/c1-11-12(4-3-5-13(11)16)10-14(15(19)20)18-8-6-17(2)7-9-18/h3-5,14H,6-10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyXVQGWRZTFSTUSZ-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-(4-methylpiperazin-1-yl)propanoic acid
CID 94711131
(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7166314
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
3-chloro-4-(3-chloro-2-methylphenyl)butan-2-one
CID 82054505
2-chloro-3-(3-chloro-2-methylphenyl)propanamide
CID 82054509
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536256
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536619
(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100536437
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
(2R)-3-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 100554006
(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7421951

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid (CID 94711129) is (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid is Cc1c(Cl)cccc1C[C@@H](C(=O)O)N1CCN(C)CC1.
What is the InChIKey of (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
The InChIKey is XVQGWRZTFSTUSZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-12(4-3-5-13(11)16)10-14(15(19)20)18-8-6-17(2)7-9-18/h3-5,14H,6-10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid?
(2S)-3-(3-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-(3-chloro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 94711129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).