ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate

C20H30N2O7S2 — CID 69417125

IUPACethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)[C@@H]1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30N2O7S2/c1-5-29-20(24)17(12-14(2)3)21-19(23)18-13-30(25,26)11-10-22(18)31(27,28)16-8-6-15(4)7-9-16/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17?,18-/m0/s1
InChIKeyJHAUCZJCLAQWQC-ZVAWYAOSSA-N
MW474.60 g/mol
LogP0.88
Rot. Bonds8

About ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate

ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate (PubChem CID 69417125) has the molecular formula C20H30N2O7S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate
PubChem CID69417125
Molecular FormulaC20H30N2O7S2
Molecular Weight474.60 g/mol
Exact Mass474.15
IUPAC Nameethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)[C@@H]1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H30N2O7S2/c1-5-29-20(24)17(12-14(2)3)21-19(23)18-13-30(25,26)11-10-22(18)31(27,28)16-8-6-15(4)7-9-16/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17?,18-/m0/s1
InChIKeyJHAUCZJCLAQWQC-ZVAWYAOSSA-N
XLogP0.88
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate with MolForge

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Related Compounds

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15870704
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
CID 135196630
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 155168701
2-[[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18510639
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55936859
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 40850830
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
methyl 4-methyl-2-[[1-[2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]amino]pentanoate
CID 3528929
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2R)-2-methyl-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 97324577

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate (CID 69417125) is ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate is CCOC(=O)C(CC(C)C)NC(=O)[C@@H]1CS(=O)(=O)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate?
The InChIKey is JHAUCZJCLAQWQC-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H30N2O7S2/c1-5-29-20(24)17(12-14(2)3)21-19(23)18-13-30(25,26)11-10-22(18)31(27,28)16-8-6-15(4)7-9-16/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17?,18-/m0/s1.
What are the key properties of ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate?
ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate has a molecular weight of 474.60 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinane-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 69417125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).