2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid

C11H15NO4S — CID 117034715

IUPAC2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SCC(N)C(=O)O)cc1OC
InChIInChI=1S/C11H15NO4S/c1-15-9-4-3-7(5-10(9)16-2)17-6-8(12)11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeyQFAHTNCVJNUEPP-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.21
Rot. Bonds6

About 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid

2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid (PubChem CID 117034715) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
PubChem CID117034715
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SCC(N)C(=O)O)cc1OC
InChIInChI=1S/C11H15NO4S/c1-15-9-4-3-7(5-10(9)16-2)17-6-8(12)11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeyQFAHTNCVJNUEPP-UHFFFAOYSA-N
XLogP1.21
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(2-methoxy-4,5-dimethylphenyl)sulfanylpropanoic acid
CID 117034719
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
4-amino-4-(3,4-dimethoxyphenyl)-2-methylbutanoic acid
CID 116938376
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2S)-2-amino-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]acetic acid
CID 66512825
2-amino-4-(2-methoxy-4-methylphenoxy)-4-methylpentanoic acid
CID 116821176
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
CID 91873500

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid (CID 117034715) is 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid is COc1ccc(SCC(N)C(=O)O)cc1OC.
What is the InChIKey of 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid?
The InChIKey is QFAHTNCVJNUEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-15-9-4-3-7(5-10(9)16-2)17-6-8(12)11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid?
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 117034715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).