ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

C13H27NO3S — CID 64712181

IUPACethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCCO)NC(C)C
InChIInChI=1S/C13H27NO3S/c1-6-17-12(16)13(5,14-10(2)3)9-11(4)18-8-7-15/h10-11,14-15H,6-9H2,1-5H3
InChIKeyAFZBSRBZNLJYSS-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.81
Rot. Bonds9

About ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate

ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 64712181) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID64712181
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Nameethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCCO)NC(C)C
InChIInChI=1S/C13H27NO3S/c1-6-17-12(16)13(5,14-10(2)3)9-11(4)18-8-7-15/h10-11,14-15H,6-9H2,1-5H3
InChIKeyAFZBSRBZNLJYSS-UHFFFAOYSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64705146
ethyl 3-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 66127261
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400
ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
CID 107755603
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
ethyl 2-methyl-2-(propan-2-ylamino)-4-(2,2,2-trifluoroethoxy)pentanoate
CID 64707611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate (CID 64712181) is ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is CCOC(=O)C(C)(CC(C)SCCO)NC(C)C.
What is the InChIKey of ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is AFZBSRBZNLJYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-6-17-12(16)13(5,14-10(2)3)9-11(4)18-8-7-15/h10-11,14-15H,6-9H2,1-5H3.
What are the key properties of ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate?
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 277.43 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 64712181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).