2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid

C12H15NO4S — CID 43241779

IUPAC2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
SMILESCOc1ccc(SCC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(12(15)16)13-11(14)7-18-10-5-3-9(17-2)4-6-10/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUXVOGJSWMUEUAG-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.38
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid

2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 43241779) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID43241779
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
SMILESCOc1ccc(SCC(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(12(15)16)13-11(14)7-18-10-5-3-9(17-2)4-6-10/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUXVOGJSWMUEUAG-UHFFFAOYSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 79246128
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 28574214
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
N-[1-(hydroxymethyl)cyclopropyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 113344707
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8907978
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119588609

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid (CID 43241779) is 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid is COc1ccc(SCC(=O)NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is UXVOGJSWMUEUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(12(15)16)13-11(14)7-18-10-5-3-9(17-2)4-6-10/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid?
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 43241779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).