N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide

C12H19NO4S — CID 113435006

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(CSC)o1
InChIInChI=1S/C12H19NO4S/c1-3-12(7-14,8-15)13-11(16)10-5-4-9(17-10)6-18-2/h4-5,14-15H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyAWLYTLBYGUAXAM-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.01
Rot. Bonds7

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide (PubChem CID 113435006) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
PubChem CID113435006
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1ccc(CSC)o1
InChIInChI=1S/C12H19NO4S/c1-3-12(7-14,8-15)13-11(16)10-5-4-9(17-10)6-18-2/h4-5,14-15H,3,6-8H2,1-2H3,(H,13,16)
InChIKeyAWLYTLBYGUAXAM-UHFFFAOYSA-N
XLogP1.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol
CID 113344550
N-(3-hydroxy-2-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 113372208
N-methyl-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 60637044
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-[3-(aminomethyl)pentan-3-yl]-5-(methoxymethyl)furan-2-carboxamide
CID 119569164
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methylfuran-2-carboxamide
CID 107845274
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103800603
2-methyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]butan-1-ol
CID 64550167
N-[(1R)-2-hydroxy-1-phenylethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103944448
(2S)-3-methyl-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanoic acid
CID 61172054
N-[2-(5-methylfuran-2-yl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 90652745

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide (CID 113435006) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide is CCC(CO)(CO)NC(=O)c1ccc(CSC)o1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is AWLYTLBYGUAXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-3-12(7-14,8-15)13-11(16)10-5-4-9(17-10)6-18-2/h4-5,14-15H,3,6-8H2,1-2H3,(H,13,16).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 273.35 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 113435006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).