2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid

C8H16N2O3S — CID 63053759

IUPAC2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid
SMILESNC(CCN1CCS(=O)CC1)C(=O)O
InChIInChI=1S/C8H16N2O3S/c9-7(8(11)12)1-2-10-3-5-14(13)6-4-10/h7H,1-6,9H2,(H,11,12)
InChIKeySJZNKAHSIQKCBL-UHFFFAOYSA-N
MW220.29 g/mol
LogP-1.15
Rot. Bonds4

About 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid

2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid (PubChem CID 63053759) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid
PubChem CID63053759
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid
SMILESNC(CCN1CCS(=O)CC1)C(=O)O
InChIInChI=1S/C8H16N2O3S/c9-7(8(11)12)1-2-10-3-5-14(13)6-4-10/h7H,1-6,9H2,(H,11,12)
InChIKeySJZNKAHSIQKCBL-UHFFFAOYSA-N
XLogP-1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)butanoic acid
CID 55144124
4,4-dimethyl-1-(1-oxo-1,4-thiazinan-4-yl)pentan-3-ol
CID 62625148
2-(1-oxo-1,4-thiazinan-4-yl)ethanamine;dihydrochloride
CID 54595991
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
6-(1-oxo-1,4-thiazinan-4-yl)hexan-1-ol
CID 103737950
methyl 4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)butanoate
CID 55144311
2-amino-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid
CID 63171453
2-amino-4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103537951
(2R)-2-amino-1-(1-oxo-1,4-thiazinan-4-yl)pentan-1-one
CID 94243526
2-amino-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoic acid
CID 65442051
2-amino-4-(2-ethylmorpholin-4-yl)butanoic acid
CID 63028647
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid?
The IUPAC name of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid (CID 63053759) is 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid?
The canonical SMILES for 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid is NC(CCN1CCS(=O)CC1)C(=O)O.
What is the InChIKey of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid?
The InChIKey is SJZNKAHSIQKCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c9-7(8(11)12)1-2-10-3-5-14(13)6-4-10/h7H,1-6,9H2,(H,11,12).
What are the key properties of 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid?
2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid has a molecular weight of 220.29 g/mol, XLogP of -1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-oxo-1,4-thiazinan-4-yl)butanoic acid is sourced from PubChem (CID 63053759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).