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

C10H21NO4S — CID 103265700

IUPACethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate
SMILESCCOC(=O)CC(O)CNCC(C)S(C)=O
InChIInChI=1S/C10H21NO4S/c1-4-15-10(13)5-9(12)7-11-6-8(2)16(3)14/h8-9,11-12H,4-7H2,1-3H3
InChIKeyVWPROHATTASOQE-UHFFFAOYSA-N
MW251.35 g/mol
LogP-0.34
Rot. Bonds8

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

ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate (PubChem CID 103265700) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate
PubChem CID103265700
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Nameethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate
SMILESCCOC(=O)CC(O)CNCC(C)S(C)=O
InChIInChI=1S/C10H21NO4S/c1-4-15-10(13)5-9(12)7-11-6-8(2)16(3)14/h8-9,11-12H,4-7H2,1-3H3
InChIKeyVWPROHATTASOQE-UHFFFAOYSA-N
XLogP-0.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate
CID 103265433
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 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
CID 103265743
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708
ethyl 3-hydroxy-4-(2-methylpropoxyamino)butanoate
CID 103261561
ethyl 4-[3-(dimethylamino)propylamino]-3-hydroxybutanoate
CID 103235946
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206
ethyl 4-(but-3-en-2-ylamino)-3-hydroxybutanoate
CID 103264908
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate (CID 103265700) is ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate is CCOC(=O)CC(O)CNCC(C)S(C)=O.
What is the InChIKey of ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate?
The InChIKey is VWPROHATTASOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-4-15-10(13)5-9(12)7-11-6-8(2)16(3)14/h8-9,11-12H,4-7H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate?
ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate has a molecular weight of 251.35 g/mol, XLogP of -0.34, 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-methylsulfinylpropylamino)butanoate is sourced from PubChem (CID 103265700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).