methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate

C14H19NO4S — CID 43405647

IUPACmethyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C14H19NO4S/c1-9-4-5-10(2)12(6-9)20-8-13(17)15-11(7-16)14(18)19-3/h4-6,11,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyFNSXDOGXJBWKKP-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.05
Rot. Bonds6

About methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate

methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate (PubChem CID 43405647) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
PubChem CID43405647
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)CSc1cc(C)ccc1C
InChIInChI=1S/C14H19NO4S/c1-9-4-5-10(2)12(6-9)20-8-13(17)15-11(7-16)14(18)19-3/h4-6,11,16H,7-8H2,1-3H3,(H,15,17)
InChIKeyFNSXDOGXJBWKKP-UHFFFAOYSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43387165
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112
2-(2,5-dimethylphenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390415
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
methyl (2S)-3-hydroxy-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoate
CID 9277983
N-(3,5-dimethoxyphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2708614
N-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 24679630
2-(2,5-dimethylphenyl)sulfanyl-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80708396
2-(2,5-dimethylphenyl)sulfanyl-N-phenylmethoxyacetamide
CID 32577082
2-(2,5-dimethylphenyl)sulfanyl-N-(2-ethylbutyl)acetamide
CID 115612499
2-[[2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]acetyl]amino]acetic acid
CID 43387450

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate (CID 43405647) is methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)CSc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
The InChIKey is FNSXDOGXJBWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-4-5-10(2)12(6-9)20-8-13(17)15-11(7-16)14(18)19-3/h4-6,11,16H,7-8H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate has a molecular weight of 297.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43405647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).