ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate

C12H25NO3S — CID 66105863

IUPACethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSCC(C)CO)NC
InChIInChI=1S/C12H25NO3S/c1-5-16-11(15)12(3,13-4)6-7-17-9-10(2)8-14/h10,13-14H,5-9H2,1-4H3
InChIKeyCHADQRVSRWLUOJ-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.28
Rot. Bonds9

About ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate

ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate (PubChem CID 66105863) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
PubChem CID66105863
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nameethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate
SMILESCCOC(=O)C(C)(CCSCC(C)CO)NC
InChIInChI=1S/C12H25NO3S/c1-5-16-11(15)12(3,13-4)6-7-17-9-10(2)8-14/h10,13-14H,5-9H2,1-4H3
InChIKeyCHADQRVSRWLUOJ-UHFFFAOYSA-N
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771791
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
methyl 2-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanoate
CID 66105630
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
CID 66105497
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanenitrile
CID 66102518
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 66104100
2-(ethylamino)-6-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylhexanamide
CID 66105628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate (CID 66105863) is ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate is CCOC(=O)C(C)(CCSCC(C)CO)NC.
What is the InChIKey of ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
The InChIKey is CHADQRVSRWLUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-5-16-11(15)12(3,13-4)6-7-17-9-10(2)8-14/h10,13-14H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate?
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate has a molecular weight of 263.40 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 66105863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).