4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid

C10H17NO6S — CID 61272830

IUPAC4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCOC1)C(=O)O
InChIInChI=1S/C10H17NO6S/c1-18(15,16)5-3-8(10(13)14)11-9(12)7-2-4-17-6-7/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyQPUJNZCLCGDKMR-UHFFFAOYSA-N
MW279.31 g/mol
LogP-0.97
Rot. Bonds6

About 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid

4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid (PubChem CID 61272830) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
PubChem CID61272830
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCOC1)C(=O)O
InChIInChI=1S/C10H17NO6S/c1-18(15,16)5-3-8(10(13)14)11-9(12)7-2-4-17-6-7/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyQPUJNZCLCGDKMR-UHFFFAOYSA-N
XLogP-0.97
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(oxolane-3-carbonylamino)hexanoic acid
CID 61271265
(2R)-4-hydroxy-2-(oxolane-3-carbonylamino)butanoic acid
CID 107823475
2-[(4-aminooxolane-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 66235445
4-methylsulfonyl-2-[[(3R)-piperidine-3-carbonyl]amino]butanoic acid
CID 81140712
2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61209766
4-methylsulfonyl-2-[(6-oxopiperidine-3-carbonyl)amino]butanoic acid
CID 83193550
(2S)-6-diazo-5-oxo-2-[[(3R)-oxolane-3-carbonyl]amino]hexanoic acid
CID 170437424
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
(3R)-N-(2,4-dimethylpentan-3-yl)oxolane-3-carboxamide
CID 169193374
4-methylsulfonyl-2-(thiane-2-carbonylamino)butanoic acid
CID 80593513
(3R)-N-[(2R)-heptan-2-yl]oxolane-3-carboxamide
CID 95271153
2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
CID 108755127

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid (CID 61272830) is 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)C1CCOC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid?
The InChIKey is QPUJNZCLCGDKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S/c1-18(15,16)5-3-8(10(13)14)11-9(12)7-2-4-17-6-7/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid?
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid has a molecular weight of 279.31 g/mol, XLogP of -0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid is sourced from PubChem (CID 61272830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).