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

C11H20N2O5S2 — CID 102885194

IUPAC(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-8-7-20(17,18)6-4-13(8)11(16)12-9(10(14)15)3-5-19-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m1/s1
InChIKeyJZMLFYDTNUSVKZ-YGPZHTELSA-N
MW324.42 g/mol
LogP0.02
Rot. Bonds5

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

(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 102885194) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID102885194
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-8-7-20(17,18)6-4-13(8)11(16)12-9(10(14)15)3-5-19-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m1/s1
InChIKeyJZMLFYDTNUSVKZ-YGPZHTELSA-N
XLogP0.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid
CID 102885035
2-[(2,4-dimethylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114086047
(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
CID 102885060
4-amino-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-oxobutanoic acid
CID 102885118
(2R)-2-[(2-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909758
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2R)-2-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910317
(2S)-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 79931671
(2S)-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61191560
4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
CID 102885368
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 102885194) is (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N1CCS(=O)(=O)CC1C)C(=O)O.
What is the InChIKey of (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JZMLFYDTNUSVKZ-YGPZHTELSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-8-7-20(17,18)6-4-13(8)11(16)12-9(10(14)15)3-5-19-2/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 324.42 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102885194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).