2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

C12H22N2O6S — CID 61202204

IUPAC2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1(C)CN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCO1
InChIInChI=1S/C12H22N2O6S/c1-12(2)8-14(5-6-20-12)11(17)13-9(10(15)16)4-7-21(3,18)19/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyMWEISGFRGMLHEC-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.31
Rot. Bonds5

About 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 61202204) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID61202204
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCC1(C)CN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCO1
InChIInChI=1S/C12H22N2O6S/c1-12(2)8-14(5-6-20-12)11(17)13-9(10(15)16)4-7-21(3,18)19/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyMWEISGFRGMLHEC-UHFFFAOYSA-N
XLogP-0.31
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]propanoic acid
CID 61202221
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527
3-[(2,2-dimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 61202209
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
(2R)-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353177
(2S)-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61202575
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 61196473
N-ethyl-2,2-dimethylmorpholine-4-carboxamide
CID 115583911
4-[(2,2-dimethylmorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 107838552
2-[(3-methylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61209766
(2R)-2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-2-phenylacetic acid
CID 61202574

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 61202204) is 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is CC1(C)CN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCO1.
What is the InChIKey of 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is MWEISGFRGMLHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-12(2)8-14(5-6-20-12)11(17)13-9(10(15)16)4-7-21(3,18)19/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61202204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).