4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

C14H24N2O7S — CID 156692181

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H24N2O7S/c1-14(2,3)23-13(20)15(4)10(9-11(17)18)12(19)16-5-7-24(21,22)8-6-16/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyKHTPDBIBCMJXKH-UHFFFAOYSA-N
MW364.42 g/mol
LogP-0.05
Rot. Bonds4

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (PubChem CID 156692181) has the molecular formula C14H24N2O7S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
PubChem CID156692181
Molecular FormulaC14H24N2O7S
Molecular Weight364.42 g/mol
Exact Mass364.13
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H24N2O7S/c1-14(2,3)23-13(20)15(4)10(9-11(17)18)12(19)16-5-7-24(21,22)8-6-16/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyKHTPDBIBCMJXKH-UHFFFAOYSA-N
XLogP-0.05
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
CID 156692162
4-(3,3-dimethylpyrrolidin-1-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 156692339
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 11037779
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 168737532
(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 87532649

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (CID 156692181) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is CN(C(=O)OC(C)(C)C)C(CC(=O)O)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
The InChIKey is KHTPDBIBCMJXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O7S/c1-14(2,3)23-13(20)15(4)10(9-11(17)18)12(19)16-5-7-24(21,22)8-6-16/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 364.42 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 156692181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).