methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate

C14H21NO2S — CID 64612895

IUPACmethyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(N)c1cc(C)ccc1C
InChIInChI=1S/C14H21NO2S/c1-10-4-5-11(2)12(8-10)13(15)9-18-7-6-14(16)17-3/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeyHAFVMCZZEBXXGH-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.60
Rot. Bonds6

About methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate

methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate (PubChem CID 64612895) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
PubChem CID64612895
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(N)c1cc(C)ccc1C
InChIInChI=1S/C14H21NO2S/c1-10-4-5-11(2)12(8-10)13(15)9-18-7-6-14(16)17-3/h4-5,8,13H,6-7,9,15H2,1-3H3
InChIKeyHAFVMCZZEBXXGH-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(2-methoxy-5-methylphenyl)-2-(methylamino)ethyl]sulfanylpropanoate
CID 64612897
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
CID 64612891
methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
CID 64613723
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate
CID 64614353
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
1-(2,5-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 64634409
1-(2,5-dimethylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanamine
CID 64633802
methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218544
2-chloro-1-(2,5-dimethylphenyl)ethanamine
CID 116937497
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate (CID 64612895) is methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate is COC(=O)CCSCC(N)c1cc(C)ccc1C.
What is the InChIKey of methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate?
The InChIKey is HAFVMCZZEBXXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-4-5-11(2)12(8-10)13(15)9-18-7-6-14(16)17-3/h4-5,8,13H,6-7,9,15H2,1-3H3.
What are the key properties of methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate?
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate has a molecular weight of 267.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate is sourced from PubChem (CID 64612895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).