ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate

C10H21NO3S — CID 103265433

IUPACethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate
SMILESCCOC(=O)CC(O)CNCC(C)SC
InChIInChI=1S/C10H21NO3S/c1-4-14-10(13)5-9(12)7-11-6-8(2)15-3/h8-9,11-12H,4-7H2,1-3H3
InChIKeyOYQPKNQTYIFJBV-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.64
Rot. Bonds8

About ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate

ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate (PubChem CID 103265433) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate
PubChem CID103265433
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Nameethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate
SMILESCCOC(=O)CC(O)CNCC(C)SC
InChIInChI=1S/C10H21NO3S/c1-4-14-10(13)5-9(12)7-11-6-8(2)15-3/h8-9,11-12H,4-7H2,1-3H3
InChIKeyOYQPKNQTYIFJBV-UHFFFAOYSA-N
XLogP0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate
CID 103265700
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
ethyl 4-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-hydroxybutanoate
CID 103251512
ethyl 3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 103240342
ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate
CID 115759444
ethyl 3-hydroxy-4-(2-methylpropylsulfanyl)butanoate
CID 82775235
ethyl 3-hydroxy-4-(2-methylpropoxyamino)butanoate
CID 103261561
ethyl 4-[3-(dimethylamino)propylamino]-3-hydroxybutanoate
CID 103235946
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206
1-(2-methoxyethoxy)-3-(2-methylsulfanylpropylamino)propan-2-ol
CID 106990485

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate (CID 103265433) is ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate is CCOC(=O)CC(O)CNCC(C)SC.
What is the InChIKey of ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate?
The InChIKey is OYQPKNQTYIFJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-4-14-10(13)5-9(12)7-11-6-8(2)15-3/h8-9,11-12H,4-7H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate?
ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate has a molecular weight of 235.35 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate is sourced from PubChem (CID 103265433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).