4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid

C10H18N2O5S2 — CID 113364149

IUPAC4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NC1CCSC1)C(=O)O
InChIInChI=1S/C10H18N2O5S2/c1-19(16,17)5-3-8(9(13)14)12-10(15)11-7-2-4-18-6-7/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyVGWPIJZCQPEFPN-UHFFFAOYSA-N
MW310.40 g/mol
LogP-0.32
Rot. Bonds6

About 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid

4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid (PubChem CID 113364149) has the molecular formula C10H18N2O5S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
PubChem CID113364149
Molecular FormulaC10H18N2O5S2
Molecular Weight310.40 g/mol
Exact Mass310.07
IUPAC Name4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)NC1CCSC1)C(=O)O
InChIInChI=1S/C10H18N2O5S2/c1-19(16,17)5-3-8(9(13)14)12-10(15)11-7-2-4-18-6-7/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyVGWPIJZCQPEFPN-UHFFFAOYSA-N
XLogP-0.32
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-(thian-3-ylcarbamoylamino)hexanoic acid
CID 113364262
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364258
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
2-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 63994565
(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid
CID 104870671
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid
CID 43104112
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid (CID 113364149) is 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)NC1CCSC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is VGWPIJZCQPEFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S2/c1-19(16,17)5-3-8(9(13)14)12-10(15)11-7-2-4-18-6-7/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid?
4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 310.40 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 113364149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).