2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid

C12H24N2O4S — CID 102886138

IUPAC2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CN1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-4-5-13-12(3,11(15)16)9-14-6-7-19(17,18)8-10(14)2/h10,13H,4-9H2,1-3H3,(H,15,16)
InChIKeyJWEIJZGPKMSXCT-UHFFFAOYSA-N
MW292.40 g/mol
LogP-0.05
Rot. Bonds6

About 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid

2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid (PubChem CID 102886138) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid
PubChem CID102886138
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid
SMILESCCCNC(C)(CN1CCS(=O)(=O)CC1C)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-4-5-13-12(3,11(15)16)9-14-6-7-19(17,18)8-10(14)2/h10,13H,4-9H2,1-3H3,(H,15,16)
InChIKeyJWEIJZGPKMSXCT-UHFFFAOYSA-N
XLogP-0.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanamide
CID 102886196
ethyl 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoate
CID 102886211
2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanamide
CID 102886110
2-methyl-2-(methylamino)-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoic acid
CID 102886124
2-methyl-5-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)pentan-1-ol
CID 102887298
N-tert-butyl-2-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentan-1-amine
CID 102886565
2-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]pentan-1-ol
CID 102886657
N-tert-butyl-2-ethyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]butan-1-amine
CID 102886502
methyl 2-cyclopropyl-2-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 102886205
N,2-diethyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]butan-1-amine
CID 102886526
ethyl 2-(methylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 102886224
3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-2-(propylamino)propanoic acid
CID 63634896

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid (CID 102886138) is 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid is CCCNC(C)(CN1CCS(=O)(=O)CC1C)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid?
The InChIKey is JWEIJZGPKMSXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-4-5-13-12(3,11(15)16)9-14-6-7-19(17,18)8-10(14)2/h10,13H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid?
2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid has a molecular weight of 292.40 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propylamino)propanoic acid is sourced from PubChem (CID 102886138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).