2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H20N2O4S — CID 61478645

IUPAC2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC(C)c1ccc(C)o1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-8-4-5-11(19-8)9(2)14-13(18)15-10(12(16)17)6-7-20-3/h4-5,9-10H,6-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyLXBVDXMZZNMNOI-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.15
Rot. Bonds7

About 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61478645) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61478645
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC(C)c1ccc(C)o1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-8-4-5-11(19-8)9(2)14-13(18)15-10(12(16)17)6-7-20-3/h4-5,9-10H,6-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyLXBVDXMZZNMNOI-UHFFFAOYSA-N
XLogP2.15
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]butanoic acid
CID 107826832
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]hexanoic acid
CID 61478894
(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 104909910
2-methyl-5-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]pentanoic acid
CID 104686399
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283220
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]acetic acid
CID 61479193
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 61478645) is 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NC(C)c1ccc(C)o1)C(=O)O.
What is the InChIKey of 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LXBVDXMZZNMNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8-4-5-11(19-8)9(2)14-13(18)15-10(12(16)17)6-7-20-3/h4-5,9-10H,6-7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61478645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).