methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate

C13H17NO5S — CID 9277983

IUPACmethyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CSc1ccc(OC)cc1
InChIInChI=1S/C13H17NO5S/c1-18-9-3-5-10(6-4-9)20-8-12(16)14-11(7-15)13(17)19-2/h3-6,11,15H,7-8H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyGNJKFUDNXOEWLH-NSHDSACASA-N
MW299.35 g/mol
LogP0.44
Rot. Bonds7

About methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate (PubChem CID 9277983) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
PubChem CID9277983
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)CSc1ccc(OC)cc1
InChIInChI=1S/C13H17NO5S/c1-18-9-3-5-10(6-4-9)20-8-12(16)14-11(7-15)13(17)19-2/h3-6,11,15H,7-8H2,1-2H3,(H,14,16)/t11-/m0/s1
InChIKeyGNJKFUDNXOEWLH-NSHDSACASA-N
XLogP0.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 79246128
4-methoxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 62479128
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 28956181
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 28574214
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
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
2-(4-methoxyphenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724032

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate (CID 9277983) is methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate is COC(=O)[C@H](CO)NC(=O)CSc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate?
The InChIKey is GNJKFUDNXOEWLH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO5S/c1-18-9-3-5-10(6-4-9)20-8-12(16)14-11(7-15)13(17)19-2/h3-6,11,15H,7-8H2,1-2H3,(H,14,16)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate has a molecular weight of 299.35 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate is sourced from PubChem (CID 9277983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).