3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid

C12H17NO2S — CID 153389510

IUPAC3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid
SMILESCCSC(c1ccccc1)C(NC)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-3-16-11(10(13-2)12(14)15)9-7-5-4-6-8-9/h4-8,10-11,13H,3H2,1-2H3,(H,14,15)
InChIKeyJPERYXMKOVDXFL-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.15
Rot. Bonds6

About 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid

3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid (PubChem CID 153389510) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid
PubChem CID153389510
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid
SMILESCCSC(c1ccccc1)C(NC)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-3-16-11(10(13-2)12(14)15)9-7-5-4-6-8-9/h4-8,10-11,13H,3H2,1-2H3,(H,14,15)
InChIKeyJPERYXMKOVDXFL-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-1,2-diphenylethanol
CID 11242365
(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one
CID 162807530
sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
CID 153389530
4-methyl-2-(methylamino)-1-phenyl-1-propan-2-ylsulfanylpentan-3-one
CID 139503861
2-ethylsulfanyl-N-methyl-2-phenylethanamine
CID 62577533
(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 122372451
2-[2-(methylamino)-1,2-diphenylethyl]sulfanylethanol
CID 64614405
3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
CID 116961127
chloromethylbenzene;(2S)-3-methyl-2-(methylamino)butanoic acid
CID 158468686
3-amino-3-(4-ethylphenyl)-2-(methylamino)propanoic acid
CID 116946846
ethyl 2-[1-(methylamino)-1-phenylpropan-2-yl]sulfanylacetate
CID 64612721

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid (CID 153389510) is 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid is CCSC(c1ccccc1)C(NC)C(=O)O.
What is the InChIKey of 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid?
The InChIKey is JPERYXMKOVDXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-16-11(10(13-2)12(14)15)9-7-5-4-6-8-9/h4-8,10-11,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid?
3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 153389510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).