methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate

C9H17NO2S — CID 64615630

IUPACmethyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate
SMILESCOC(=O)CCSCC(N)C1CC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)4-5-13-6-8(10)7-2-3-7/h7-8H,2-6,10H2,1H3
InChIKeyMSTAEJGPYDPCEK-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.02
Rot. Bonds6

About methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate

methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate (PubChem CID 64615630) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate
PubChem CID64615630
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate
SMILESCOC(=O)CCSCC(N)C1CC1
InChIInChI=1S/C9H17NO2S/c1-12-9(11)4-5-13-6-8(10)7-2-3-7/h7-8H,2-6,10H2,1H3
InChIKeyMSTAEJGPYDPCEK-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.02
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-cyclopropylethyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate (CID 64615630) is methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate is COC(=O)CCSCC(N)C1CC1.
What is the InChIKey of methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate?
The InChIKey is MSTAEJGPYDPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-12-9(11)4-5-13-6-8(10)7-2-3-7/h7-8H,2-6,10H2,1H3.
What are the key properties of methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate?
methyl 3-(2-amino-2-cyclopropylethyl)sulfanylpropanoate has a molecular weight of 203.31 g/mol, XLogP of 1.02, 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-cyclopropylethyl)sulfanylpropanoate is sourced from PubChem (CID 64615630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).