3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid

C11H20N2O4S — CID 114144770

IUPAC3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N1CCSC(C)(C)C1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-11(2)7-13(4-5-18-11)10(16)12-6-8(17-3)9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyBASGNDUXWPJUEB-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.62
Rot. Bonds4

About 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid

3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid (PubChem CID 114144770) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
PubChem CID114144770
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)N1CCSC(C)(C)C1)C(=O)O
InChIInChI=1S/C11H20N2O4S/c1-11(2)7-13(4-5-18-11)10(16)12-6-8(17-3)9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyBASGNDUXWPJUEB-UHFFFAOYSA-N
XLogP0.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474715
(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007751
2,2-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)thiomorpholine-4-carboxamide
CID 75377524
(3S)-3-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-5-methylhexanoic acid
CID 104874826
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110671
2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 114144558
1-(2,2-dimethylthiomorpholin-4-yl)-2-(methylamino)ethanone;hydrochloride
CID 119791850
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106110619
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
CID 107457531
3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106109942
N-tert-butyl-2,2-dimethylthiomorpholine-4-carboxamide
CID 115695171
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 106110229

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid (CID 114144770) is 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)N1CCSC(C)(C)C1)C(=O)O.
What is the InChIKey of 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid?
The InChIKey is BASGNDUXWPJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-11(2)7-13(4-5-18-11)10(16)12-6-8(17-3)9(14)15/h8H,4-7H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid?
3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).