methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate

C14H21NO2S — CID 64612891

IUPACmethyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
SMILESCCc1ccc(C(N)CSCCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-3-11-4-6-12(7-5-11)13(15)10-18-9-8-14(16)17-2/h4-7,13H,3,8-10,15H2,1-2H3
InChIKeyZGUGASXBOZUUCL-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.55
Rot. Bonds7

About methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate

methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate (PubChem CID 64612891) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
PubChem CID64612891
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
SMILESCCc1ccc(C(N)CSCCC(=O)OC)cc1
InChIInChI=1S/C14H21NO2S/c1-3-11-4-6-12(7-5-11)13(15)10-18-9-8-14(16)17-2/h4-7,13H,3,8-10,15H2,1-2H3
InChIKeyZGUGASXBOZUUCL-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate (CID 64612891) is methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate is CCc1ccc(C(N)CSCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate?
The InChIKey is ZGUGASXBOZUUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-11-4-6-12(7-5-11)13(15)10-18-9-8-14(16)17-2/h4-7,13H,3,8-10,15H2,1-2H3.
What are the key properties of methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate?
methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate has a molecular weight of 267.39 g/mol, XLogP of 2.55, 7 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-(4-ethylphenyl)ethyl]sulfanylpropanoate is sourced from PubChem (CID 64612891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).