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

C12H17NO4S — CID 113219425

IUPACmethyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1ccc(CSC)o1
InChIInChI=1S/C12H17NO4S/c1-8(6-11(14)16-2)13-12(15)10-5-4-9(17-10)7-18-3/h4-5,8H,6-7H2,1-3H3,(H,13,15)
InChIKeyKPAHYXYSUWBRGE-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.82
Rot. Bonds6

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

methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate (PubChem CID 113219425) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
PubChem CID113219425
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate
SMILESCOC(=O)CC(C)NC(=O)c1ccc(CSC)o1
InChIInChI=1S/C12H17NO4S/c1-8(6-11(14)16-2)13-12(15)10-5-4-9(17-10)7-18-3/h4-5,8H,6-7H2,1-3H3,(H,13,15)
InChIKeyKPAHYXYSUWBRGE-UHFFFAOYSA-N
XLogP1.82
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 79253016
N-(4-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113339313
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 61172054
methyl 2-hydroxy-3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]propanoate
CID 103958190
4-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 43170140
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
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
(2R)-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-2-phenylacetic acid
CID 61145316
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 125170468
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
CID 60830807
N-[(1R)-2-hydroxy-1-phenylethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103944448

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate (CID 113219425) is methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate is COC(=O)CC(C)NC(=O)c1ccc(CSC)o1.
What is the InChIKey of methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate?
The InChIKey is KPAHYXYSUWBRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8(6-11(14)16-2)13-12(15)10-5-4-9(17-10)7-18-3/h4-5,8H,6-7H2,1-3H3,(H,13,15).
What are the key properties of methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate?
methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate has a molecular weight of 271.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]butanoate is sourced from PubChem (CID 113219425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).