methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate

C14H21NO2S — CID 55019062

IUPACmethyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC)c1ccccc1C
InChIInChI=1S/C14H21NO2S/c1-4-12(15)14(18-9-13(16)17-3)11-8-6-5-7-10(11)2/h5-8,12,14H,4,9,15H2,1-3H3
InChIKeyFVKCIIAKCKUICC-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate

methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate (PubChem CID 55019062) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
PubChem CID55019062
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC)c1ccccc1C
InChIInChI=1S/C14H21NO2S/c1-4-12(15)14(18-9-13(16)17-3)11-8-6-5-7-10(11)2/h5-8,12,14H,4,9,15H2,1-3H3
InChIKeyFVKCIIAKCKUICC-UHFFFAOYSA-N
XLogP2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
CID 55021558
tert-butyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
CID 116686935
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
1-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(2-methylphenyl)butan-2-amine
CID 62409748
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
amino (2S)-2-(2-methylphenyl)butanoate
CID 46912072
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate (CID 55019062) is methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate is CCC(N)C(SCC(=O)OC)c1ccccc1C.
What is the InChIKey of methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
The InChIKey is FVKCIIAKCKUICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-12(15)14(18-9-13(16)17-3)11-8-6-5-7-10(11)2/h5-8,12,14H,4,9,15H2,1-3H3.
What are the key properties of methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate?
methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate has a molecular weight of 267.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate is sourced from PubChem (CID 55019062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).