3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid

C11H15NO4S — CID 117034749

IUPAC3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(OC)c(SC(N)CC(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-15-7-3-4-8(16-2)9(5-7)17-10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyZMGQHOBMFGRANV-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.56
Rot. Bonds6

About 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid

3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid (PubChem CID 117034749) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
PubChem CID117034749
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(OC)c(SC(N)CC(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-15-7-3-4-8(16-2)9(5-7)17-10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
InChIKeyZMGQHOBMFGRANV-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 116942774
3-(2,4-dimethoxyphenyl)sulfanylbutanoic acid
CID 117033490
(3S)-3-amino-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135366938
2-(2,5-dimethoxyphenyl)sulfanylacetate
CID 6928078
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
2-[2-amino-2-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 61327016
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
4-amino-5-(2,5-dimethoxyphenyl)-5-oxopentanoic acid
CID 82348759

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid (CID 117034749) is 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid is COc1ccc(OC)c(SC(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid?
The InChIKey is ZMGQHOBMFGRANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-15-7-3-4-8(16-2)9(5-7)17-10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid?
3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 117034749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).