ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate

C15H29NO2S — CID 63916082

IUPACethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSCC(C)C)(NC(C)C)C1CC1
InChIInChI=1S/C15H29NO2S/c1-6-18-14(17)15(13-7-8-13,16-12(4)5)10-19-9-11(2)3/h11-13,16H,6-10H2,1-5H3
InChIKeyKVTNZHQVNOFAQS-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.09
Rot. Bonds9

About ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate

ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate (PubChem CID 63916082) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
PubChem CID63916082
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Nameethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate
SMILESCCOC(=O)C(CSCC(C)C)(NC(C)C)C1CC1
InChIInChI=1S/C15H29NO2S/c1-6-18-14(17)15(13-7-8-13,16-12(4)5)10-19-9-11(2)3/h11-13,16H,6-10H2,1-5H3
InChIKeyKVTNZHQVNOFAQS-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 79672422
ethyl 3-cyclopentyloxy-2-cyclopropyl-2-(propan-2-ylamino)propanoate
CID 63920958
ethyl 2-cyclopropyl-2-(propan-2-ylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915936
2-cyclopropyl-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)propanamide
CID 66103202
ethyl 2-cyclopropyl-3-(3,4-dimethylpyrrolidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 79178055
ethyl 2-cyclopropyl-3-pentoxy-2-(propan-2-ylamino)propanoate
CID 63920206
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 79670094
ethyl 2-cyclopropyl-3-[methyl(pentan-2-yl)amino]-2-(propan-2-ylamino)propanoate
CID 63909152
ethyl 2-cyclopropyl-3-(oxolan-3-yloxy)-2-(propan-2-ylamino)propanoate
CID 63921391
2-cyclopropyl-3-(2,3-dihydroxypropylsulfanyl)-2-(propan-2-ylamino)propanamide
CID 79670744
ethyl 2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanoate
CID 63921616
ethyl 2-cyclopropyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107755679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate (CID 63916082) is ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate is CCOC(=O)C(CSCC(C)C)(NC(C)C)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate?
The InChIKey is KVTNZHQVNOFAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-6-18-14(17)15(13-7-8-13,16-12(4)5)10-19-9-11(2)3/h11-13,16H,6-10H2,1-5H3.
What are the key properties of ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate?
ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate has a molecular weight of 287.47 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63916082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).