(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid

C10H18N2O6S — CID 114005558

IUPAC(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCC1(NC(=O)N[C@@H](CCO)C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O6S/c1-10(3-5-19(17,18)6-10)12-9(16)11-7(2-4-13)8(14)15/h7,13H,2-6H2,1H3,(H,14,15)(H2,11,12,16)/t7-,10?/m0/s1
InChIKeyQAZBTEMWFONTAY-BYDSUWOYSA-N
MW294.33 g/mol
LogP-1.30
Rot. Bonds5

About (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid

(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (PubChem CID 114005558) has the molecular formula C10H18N2O6S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
PubChem CID114005558
Molecular FormulaC10H18N2O6S
Molecular Weight294.33 g/mol
Exact Mass294.09
IUPAC Name(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCC1(NC(=O)N[C@@H](CCO)C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O6S/c1-10(3-5-19(17,18)6-10)12-9(16)11-7(2-4-13)8(14)15/h7,13H,2-6H2,1H3,(H,14,15)(H2,11,12,16)/t7-,10?/m0/s1
InChIKeyQAZBTEMWFONTAY-BYDSUWOYSA-N
XLogP-1.30
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid with MolForge

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Related Compounds

(2R)-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910180
2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]pentanoic acid
CID 104686537
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
(2R)-3-hydroxy-2-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 80757359
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 62727568
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910190
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]hexanedioic acid
CID 107839454
(2R)-5-methoxy-2-[(1-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 107828105
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327
2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 113491249

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (CID 114005558) is (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is CC1(NC(=O)N[C@@H](CCO)C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The InChIKey is QAZBTEMWFONTAY-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H18N2O6S/c1-10(3-5-19(17,18)6-10)12-9(16)11-7(2-4-13)8(14)15/h7,13H,2-6H2,1H3,(H,14,15)(H2,11,12,16)/t7-,10?/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
(2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid has a molecular weight of 294.33 g/mol, XLogP of -1.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114005558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).