3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid

C13H19NO3S — CID 117426862

IUPAC3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
SMILESCCc1cc(OC)c(C(CN)C(=O)O)cc1SC
InChIInChI=1S/C13H19NO3S/c1-4-8-5-11(17-2)9(6-12(8)18-3)10(7-14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyKZELPJAPRJAPOW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.11
Rot. Bonds6

About 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid

3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid (PubChem CID 117426862) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
PubChem CID117426862
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
SMILESCCc1cc(OC)c(C(CN)C(=O)O)cc1SC
InChIInChI=1S/C13H19NO3S/c1-4-8-5-11(17-2)9(6-12(8)18-3)10(7-14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16)
InChIKeyKZELPJAPRJAPOW-UHFFFAOYSA-N
XLogP2.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117426345
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117353827
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
3-amino-2-(2-fluoro-4-methoxy-3-methylsulfanylphenyl)propanoic acid
CID 117401591
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)butanal
CID 117384480
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
2-(4,5-difluoro-2-methoxyphenyl)butanoic acid
CID 84793557
3-amino-2-(3-ethyl-2-methoxyphenyl)propanoic acid
CID 117319647
3-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117453988

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid (CID 117426862) is 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid is CCc1cc(OC)c(C(CN)C(=O)O)cc1SC.
What is the InChIKey of 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid?
The InChIKey is KZELPJAPRJAPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-8-5-11(17-2)9(6-12(8)18-3)10(7-14)13(15)16/h5-6,10H,4,7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid?
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117426862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).