(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid

C12H15Cl2NO2 — CID 100519897

IUPAC(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-3-9(12(16)17)15(4-2)10-7-5-6-8(13)11(10)14/h5-7,9H,3-4H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyUCQGTUYFERRVJF-VIFPVBQESA-N
MW276.16 g/mol
LogP3.68
Rot. Bonds5

About (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid

(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid (PubChem CID 100519897) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid
PubChem CID100519897
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)c1cccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-3-9(12(16)17)15(4-2)10-7-5-6-8(13)11(10)14/h5-7,9H,3-4H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyUCQGTUYFERRVJF-VIFPVBQESA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
CID 100519415
(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid
CID 100522173
2-(3-chloro-N-ethyl-2-formylanilino)butanamide
CID 123641552
3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 94693271
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
2-(N-ethyl-2,5-dimethoxyanilino)butanoic acid
CID 133150447
(2S)-2-[N-ethyl-3-(trifluoromethyl)anilino]butanoic acid
CID 100520434
2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid
CID 103189642
(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
CID 100521914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid?
The IUPAC name of (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid (CID 100519897) is (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid is CC[C@@H](C(=O)O)N(CC)c1cccc(Cl)c1Cl.
What is the InChIKey of (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid?
The InChIKey is UCQGTUYFERRVJF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-3-9(12(16)17)15(4-2)10-7-5-6-8(13)11(10)14/h5-7,9H,3-4H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid?
(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid has a molecular weight of 276.16 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid is sourced from PubChem (CID 100519897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).