ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate

C12H23NO3S — CID 79326117

IUPACethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCSC1COC1)NC(C)C
InChIInChI=1S/C12H23NO3S/c1-4-16-12(14)11(13-9(2)3)5-6-17-10-7-15-8-10/h9-11,13H,4-8H2,1-3H3
InChIKeyCKQRKUMRIQUAGV-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds8

About ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate

ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate (PubChem CID 79326117) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate
PubChem CID79326117
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CCSC1COC1)NC(C)C
InChIInChI=1S/C12H23NO3S/c1-4-16-12(14)11(13-9(2)3)5-6-17-10-7-15-8-10/h9-11,13H,4-8H2,1-3H3
InChIKeyCKQRKUMRIQUAGV-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(ethylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79326682
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 66104100
2-ethoxy-4-(oxetan-3-ylsulfanyl)butanoic acid
CID 79325904
ethyl 2-(oxetan-3-ylsulfanyl)propanoate
CID 79325692
ethyl 4-[butan-2-yl(methyl)amino]-2-(propan-2-ylamino)butanoate
CID 63029192
N-ethyl-4-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79333935
ethyl 4-(4-methoxyphenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63034141
ethyl 4-butoxy-2-(propan-2-ylamino)butanoate
CID 55143775
ethyl 2-fluoro-2-(oxetan-3-ylsulfanyl)acetate
CID 79366241
ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
CID 64745772
ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate
CID 63055477
ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63120109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate (CID 79326117) is ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CCSC1COC1)NC(C)C.
What is the InChIKey of ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate?
The InChIKey is CKQRKUMRIQUAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-4-16-12(14)11(13-9(2)3)5-6-17-10-7-15-8-10/h9-11,13H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate?
ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxetan-3-ylsulfanyl)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 79326117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).