ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate

C9H19NO2S — CID 66242652

IUPACethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CC)SC(C)CN
InChIInChI=1S/C9H19NO2S/c1-4-8(9(11)12-5-2)13-7(3)6-10/h7-8H,4-6,10H2,1-3H3
InChIKeyOGFXZRWWSPEVJS-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.41
Rot. Bonds6

About ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate

ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate (PubChem CID 66242652) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate
PubChem CID66242652
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Nameethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate
SMILESCCOC(=O)C(CC)SC(C)CN
InChIInChI=1S/C9H19NO2S/c1-4-8(9(11)12-5-2)13-7(3)6-10/h7-8H,4-6,10H2,1-3H3
InChIKeyOGFXZRWWSPEVJS-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

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Related Compounds

ethyl 2-(1-aminopropan-2-ylsulfanyl)pentanoate
CID 83038469
ethyl 2-butan-2-ylsulfanylpentanoate
CID 83038270
ethyl 2-(1-aminopropan-2-ylsulfanyl)-2-phenylacetate
CID 106676902
ethyl 2-propan-2-ylsulfanylpentanoate
CID 83037913
ethyl 2-(3-aminobutylsulfanyl)butanoate
CID 66233454
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139
ethyl 2-(2-amino-2-methylpropyl)sulfanylbutanoate
CID 66230144
ethyl 2,3-dimethylpentanoate
CID 55255239
ethane;ethyl 2-methylbutanoate
CID 144747106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate (CID 66242652) is ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate is CCOC(=O)C(CC)SC(C)CN.
What is the InChIKey of ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate?
The InChIKey is OGFXZRWWSPEVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-8(9(11)12-5-2)13-7(3)6-10/h7-8H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate?
ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate 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 2-(1-aminopropan-2-ylsulfanyl)butanoate is sourced from PubChem (CID 66242652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).