(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C11H20N2O5S2 — CID 104910180

IUPAC(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)7-11)13-10(16)12-8(9(14)15)3-5-19-2/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-,11?/m1/s1
InChIKeyQNPHVORXPKBTPA-RZZZFEHKSA-N
MW324.42 g/mol
LogP0.07
Rot. Bonds6

About (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910180) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910180
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)7-11)13-10(16)12-8(9(14)15)3-5-19-2/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-,11?/m1/s1
InChIKeyQNPHVORXPKBTPA-RZZZFEHKSA-N
XLogP0.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 114005558
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
CID 104686537
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 107164845
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327
(2S)-2-[[1-(dimethylamino)cyclobutyl]methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 105419519
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
(2S)-2-[(3-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63141298

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910180) is (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NC1(C)CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is QNPHVORXPKBTPA-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-11(4-6-20(17,18)7-11)13-10(16)12-8(9(14)15)3-5-19-2/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-,11?/m1/s1.
What are the key properties of (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 324.42 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).