(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

C11H18N4O4S — CID 106420767

IUPAC(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCCc1nc(C)no1)C(=O)O
InChIInChI=1S/C11H18N4O4S/c1-7-13-9(19-15-7)3-5-12-11(18)14-8(10(16)17)4-6-20-2/h8H,3-6H2,1-2H3,(H,16,17)(H2,12,14,18)/t8-/m1/s1
InChIKeyZGJRFBJYRIEUST-MRVPVSSYSA-N
MW302.36 g/mol
LogP0.43
Rot. Bonds8

About (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 106420767) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID106420767
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCCc1nc(C)no1)C(=O)O
InChIInChI=1S/C11H18N4O4S/c1-7-13-9(19-15-7)3-5-12-11(18)14-8(10(16)17)4-6-20-2/h8H,3-6H2,1-2H3,(H,16,17)(H2,12,14,18)/t8-/m1/s1
InChIKeyZGJRFBJYRIEUST-MRVPVSSYSA-N
XLogP0.43
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106420662
(2R)-4-methylsulfanyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404594
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 63823624
(2R)-4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 78977210
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106420746
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]hexanoic acid
CID 43469726
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]propanoic acid
CID 106414068
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 106420767) is (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCCc1nc(C)no1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZGJRFBJYRIEUST-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-7-13-9(19-15-7)3-5-12-11(18)14-8(10(16)17)4-6-20-2/h8H,3-6H2,1-2H3,(H,16,17)(H2,12,14,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.36 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106420767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).