3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid

C12H22N2O5S — CID 102885317

IUPAC3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)N1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(2)10(11(15)16)6-13-12(17)14-4-5-20(18,19)7-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyAQMDUICXFOLSTM-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.17
Rot. Bonds4

About 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid

3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid (PubChem CID 102885317) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid
PubChem CID102885317
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)N1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-8(2)10(11(15)16)6-13-12(17)14-4-5-20(18,19)7-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyAQMDUICXFOLSTM-UHFFFAOYSA-N
XLogP0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid with MolForge

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Related Compounds

2-[1,1-Dioxo-4-(3,3,3-trifluoropropylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516353
2-[1,1-Dioxo-4-(2,2,2-trifluoroethylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519629
2-[4-(2,2-Difluoroethylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113303915
2-[(1,1-Dioxo-1,4-thiazinane-4-carbonyl)amino]-3-methylbutanoic acid
CID 18917844
N-[(1,1-Dioxido-4-thiomorpholinyl)carbonyl]-L-valine
CID 54430752
(2S)-2-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylpentanoic acid
CID 61201977
1-[(1,1-Dioxothiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43135731
1-[(1,1-Dioxothiolan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43318359
1-[(1,1-Dioxothian-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 43615524
1-[(1,1-Dioxothian-4-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43615525
4-[(1,1-Dioxothian-4-yl)carbamoyl-methylamino]butanoic acid
CID 43615527
1-(2-Methylsulfonylethylcarbamoyl)piperidine-4-carboxylic acid
CID 54935275

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid (CID 102885317) is 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid is CC(C)C(CNC(=O)N1CCS(=O)(=O)CC1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid?
The InChIKey is AQMDUICXFOLSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-8(2)10(11(15)16)6-13-12(17)14-4-5-20(18,19)7-9(14)3/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 102885317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).