(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid

C18H21NO2S — CID 100522173

IUPAC(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)c1ccccc1Sc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-3-15(18(20)21)19(4-2)16-12-8-9-13-17(16)22-14-10-6-5-7-11-14/h5-13,15H,3-4H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyGVKXYTHFFQJMTE-HNNXBMFYSA-N
MW315.44 g/mol
LogP4.53
Rot. Bonds7

About (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid

(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid (PubChem CID 100522173) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid
PubChem CID100522173
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC)c1ccccc1Sc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-3-15(18(20)21)19(4-2)16-12-8-9-13-17(16)22-14-10-6-5-7-11-14/h5-13,15H,3-4H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyGVKXYTHFFQJMTE-HNNXBMFYSA-N
XLogP4.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,3-dichloro-N-ethylanilino)butanoic acid
CID 100519897
(2R)-2-(3-chloro-N-ethyl-2-methylanilino)butanoic acid
CID 100519415
(2S)-2-(diethylamino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100553982
phenyl-(2-phenylsulfanylphenyl)carbamic acid
CID 69355896
(1S)-1-(2-phenylsulfanylphenyl)propan-1-ol
CID 103960694
2-(N,2-dimethylanilino)butanoic acid
CID 133150219
(2S)-2-(N,4-diethylanilino)butanoic acid
CID 100518092
(2R)-2-(N,4-diethylanilino)butanoic acid
CID 125044983
2-(N-ethyl-2,5-dimethoxyanilino)butanoic acid
CID 133150447
2-(N-ethyl-4-trimethylsilylanilino)butanoic acid
CID 59058633
(2R)-2-(2-phenoxy-N-propylanilino)butanoic acid
CID 125045010
2-(N-ethyl-3,5-dimethylanilino)butanoic acid
CID 133150265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid?
The IUPAC name of (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid (CID 100522173) is (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid.
What is the SMILES notation for (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid?
The canonical SMILES for (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid is CC[C@@H](C(=O)O)N(CC)c1ccccc1Sc1ccccc1.
What is the InChIKey of (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid?
The InChIKey is GVKXYTHFFQJMTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-3-15(18(20)21)19(4-2)16-12-8-9-13-17(16)22-14-10-6-5-7-11-14/h5-13,15H,3-4H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid?
(2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid has a molecular weight of 315.44 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-ethyl-2-phenylsulfanylanilino)butanoic acid is sourced from PubChem (CID 100522173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).