methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate

C11H15NO5S — CID 103958190

IUPACmethyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc(CSC)o1
InChIInChI=1S/C11H15NO5S/c1-16-11(15)8(13)5-12-10(14)9-4-3-7(17-9)6-18-2/h3-4,8,13H,5-6H2,1-2H3,(H,12,14)
InChIKeyMYRKSZWSGFMZPI-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.41
Rot. Bonds6

About methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate

methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate (PubChem CID 103958190) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate
PubChem CID103958190
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Namemethyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc(CSC)o1
InChIInChI=1S/C11H15NO5S/c1-16-11(15)8(13)5-12-10(14)9-4-3-7(17-9)6-18-2/h3-4,8,13H,5-6H2,1-2H3,(H,12,14)
InChIKeyMYRKSZWSGFMZPI-UHFFFAOYSA-N
XLogP0.41
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
CID 113219425
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
5-methyl-3-[[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]methyl]hexanoic acid
CID 65494955
N-(3-amino-2-hydroxy-3-oxopropyl)-5-ethylfuran-2-carboxamide
CID 106166165
methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
CID 43404526
N-(3-hydroxy-2-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113372208
N-[2-(5-methylfuran-2-yl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 90652745
N-methoxy-N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60644798
N-(4-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113339313
N-(1-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 79253016
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103800603
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 61172054

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate (CID 103958190) is methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate is COC(=O)C(O)CNC(=O)c1ccc(CSC)o1.
What is the InChIKey of methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate?
The InChIKey is MYRKSZWSGFMZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-16-11(15)8(13)5-12-10(14)9-4-3-7(17-9)6-18-2/h3-4,8,13H,5-6H2,1-2H3,(H,12,14).
What are the key properties of methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate?
methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate has a molecular weight of 273.31 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate is sourced from PubChem (CID 103958190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).