2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid

C13H26N2O3S — CID 64710652

IUPAC2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)N1CCS(=O)CC1)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-4-5-14-13(3,12(16)17)10-11(2)15-6-8-19(18)9-7-15/h11,14H,4-10H2,1-3H3,(H,16,17)
InChIKeyFSHDUEYGVKIDGT-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.67
Rot. Bonds7

About 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid

2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid (PubChem CID 64710652) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid
PubChem CID64710652
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)N1CCS(=O)CC1)C(=O)O
InChIInChI=1S/C13H26N2O3S/c1-4-5-14-13(3,12(16)17)10-11(2)15-6-8-19(18)9-7-15/h11,14H,4-10H2,1-3H3,(H,16,17)
InChIKeyFSHDUEYGVKIDGT-UHFFFAOYSA-N
XLogP0.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propylamino)pentanoic acid
CID 64703620
4-(2-ethylpyrrolidin-1-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 64726316
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 82752804
4-(4-cyclopropylpiperazin-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711857
2-methyl-4-methylsulfanyl-2-(propylamino)pentanoic acid
CID 64712091
2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile
CID 64726094
4-(azocan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64726747
4-[ethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64727424
4-[1-cyclopropylethyl(methyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64711737
2-methyl-2-(propan-2-ylamino)-4-(4-propylpiperazin-1-yl)pentanoic acid
CID 64725762
2-methyl-4-(2-methylbutan-2-yloxy)-2-(propylamino)pentanoic acid
CID 64708806
4-[butan-2-yl(ethyl)amino]-2-methyl-2-(propylamino)pentanoic acid
CID 64726647

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid?
The IUPAC name of 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid (CID 64710652) is 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid?
The canonical SMILES for 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)N1CCS(=O)CC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid?
The InChIKey is FSHDUEYGVKIDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-4-5-14-13(3,12(16)17)10-11(2)15-6-8-19(18)9-7-15/h11,14H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid?
2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid has a molecular weight of 290.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64710652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).