ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate

C10H21NO3S — CID 82775959

IUPACethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSCC(C)(C)N
InChIInChI=1S/C10H21NO3S/c1-4-14-9(13)5-8(12)6-15-7-10(2,3)11/h8,12H,4-7,11H2,1-3H3
InChIKeyDRMGYPPWGXTOGB-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.77
Rot. Bonds7

About ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate

ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate (PubChem CID 82775959) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate
PubChem CID82775959
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Nameethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSCC(C)(C)N
InChIInChI=1S/C10H21NO3S/c1-4-14-9(13)5-8(12)6-15-7-10(2,3)11/h8,12H,4-7,11H2,1-3H3
InChIKeyDRMGYPPWGXTOGB-UHFFFAOYSA-N
XLogP0.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
CID 66228269
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
1-(2-amino-2-methylpropyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106990993
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
CID 82776433
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl 3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 103240342

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate (CID 82775959) is ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate is CCOC(=O)CC(O)CSCC(C)(C)N.
What is the InChIKey of ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate?
The InChIKey is DRMGYPPWGXTOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-4-14-9(13)5-8(12)6-15-7-10(2,3)11/h8,12H,4-7,11H2,1-3H3.
What are the key properties of ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate?
ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate has a molecular weight of 235.35 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-2-methylpropyl)sulfanyl-3-hydroxybutanoate is sourced from PubChem (CID 82775959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).