3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid

C8H15NO4S — CID 129366944

IUPAC3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
SMILESC[C@]1(NCCC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-8(9-4-2-7(10)11)3-5-14(12,13)6-8/h9H,2-6H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyGXYVEEFLZPJUPV-QMMMGPOBSA-N
MW221.28 g/mol
LogP-0.37
Rot. Bonds4

About 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid

3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid (PubChem CID 129366944) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
PubChem CID129366944
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
SMILESC[C@]1(NCCC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-8(9-4-2-7(10)11)3-5-14(12,13)6-8/h9H,2-6H2,1H3,(H,10,11)/t8-/m0/s1
InChIKeyGXYVEEFLZPJUPV-QMMMGPOBSA-N
XLogP-0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,1-Dioxothiolan-3-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103231398
2-[[(1,1-Dioxothiolan-3-yl)methylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103242602
3,3,3-Trifluoro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]propanoic acid
CID 103245062
3-[(1,1-Dioxothiolan-3-yl)amino]propanoic acid
CID 3098775
N-(2-carboxyethyl)tetrahydrothiophen-3-aminium 1,1-dioxide chloride
CID 21206243
N-(1,1-Dioxidotetrahydro-3-thienyl)-beta-alanine hydrochloride
CID 44784212
3-(2-Methylsulfonylethylamino)propanoic acid
CID 60915935
2-[[(1,1-Dioxothiolan-2-yl)amino]methyl]butanoic acid
CID 172799102
N-(2-carboxyethyl)tetrahydrothiophen-3-aminium 1,1-dioxide
CID 3799666
3-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
CID 7039069
3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 7039070
3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
CID 7058924

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid?
The IUPAC name of 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid (CID 129366944) is 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid is C[C@]1(NCCC(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid?
The InChIKey is GXYVEEFLZPJUPV-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-8(9-4-2-7(10)11)3-5-14(12,13)6-8/h9H,2-6H2,1H3,(H,10,11)/t8-/m0/s1.
What are the key properties of 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid?
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid is sourced from PubChem (CID 129366944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).