ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate

C9H19NO2S — CID 66228269

IUPACethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
SMILESCCOC(=O)CCSCC(C)(C)N
InChIInChI=1S/C9H19NO2S/c1-4-12-8(11)5-6-13-7-9(2,3)10/h4-7,10H2,1-3H3
InChIKeyLVYDGMAVJJJQNC-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.41
Rot. Bonds6

About ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate

ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate (PubChem CID 66228269) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
PubChem CID66228269
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nameethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
SMILESCCOC(=O)CCSCC(C)(C)N
InChIInChI=1S/C9H19NO2S/c1-4-12-8(11)5-6-13-7-9(2,3)10/h4-7,10H2,1-3H3
InChIKeyLVYDGMAVJJJQNC-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-amino-2-methylpropyl)sulfanylpropanamide
CID 66229715
ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate
CID 82775959
ethyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517212
4-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228735
ethyl 3-[(3-ethoxy-3-oxopropyl)-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl]amino]propanoate
CID 154659479
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
ethyl 6-ethylsulfanyl-4-oxohexanoate
CID 116504877
2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
CID 81229762
ethyl 3-[2-(3-ethoxy-3-oxopropyl)sulfanylethyl-(3-oxobutyl)amino]propanoate
CID 164992621
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
ethyl 3-(difluoromethylsulfanyl)propanoate
CID 175669295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate (CID 66228269) is ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate is CCOC(=O)CCSCC(C)(C)N.
What is the InChIKey of ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate?
The InChIKey is LVYDGMAVJJJQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-12-8(11)5-6-13-7-9(2,3)10/h4-7,10H2,1-3H3.
What are the key properties of ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate?
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate has a molecular weight of 205.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate is sourced from PubChem (CID 66228269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).