2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

C11H20N2O6S — CID 61209766

IUPAC2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1COCCN1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-8-7-19-5-4-13(8)11(16)12-9(10(14)15)3-6-20(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyLVXWJYFHFIXSON-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.70
Rot. Bonds5

About 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 61209766) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID61209766
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1COCCN1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H20N2O6S/c1-8-7-19-5-4-13(8)11(16)12-9(10(14)15)3-6-20(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyLVXWJYFHFIXSON-UHFFFAOYSA-N
XLogP-0.70
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-[(3-methylmorpholine-4-carbonyl)amino]butanoic acid
CID 61227566
2-amino-1-[(3R)-3-methylmorpholin-4-yl]-4-methylsulfonylbutan-1-one
CID 106774307
(2S)-2-[(3-ethylmorpholine-4-carbonyl)amino]pentanoic acid
CID 107566263
(2S)-2-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107829269
4-methylsulfonyl-2-(oxolane-3-carbonylamino)butanoic acid
CID 61272830
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765
(2S)-2-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]butanoic acid
CID 104877480
(2S)-2-[[3-(methylcarbamoyl)morpholine-4-carbonyl]amino]hexanoic acid
CID 107146454
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 61196473
(2S)-5-amino-2-[(3-carbamoylmorpholine-4-carbonyl)amino]-5-oxopentanoic acid
CID 83098558
(2R)-2-[[3-(hydroxymethyl)morpholine-4-carbonyl]amino]hexanedioic acid
CID 107841289

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 61209766) is 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is CC1COCCN1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is LVXWJYFHFIXSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-8-7-19-5-4-13(8)11(16)12-9(10(14)15)3-6-20(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 308.36 g/mol, XLogP of -0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61209766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).