1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid

C8H15NO4S2 — CID 159657457

IUPAC1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid
SMILESCNC(C)C(=O)O.O=C(O)C1CSCS1
InChIInChI=1S/C4H9NO2.C4H6O2S2/c1-3(5-2)4(6)7;5-4(6)3-1-7-2-8-3/h3,5H,1-2H3,(H,6,7);3H,1-2H2,(H,5,6)
InChIKeyMSIWBRQGUHCBAW-UHFFFAOYSA-N
MW253.34 g/mol
LogP0.56
Rot. Bonds3

About 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid

1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid (PubChem CID 159657457) has the molecular formula C8H15NO4S2 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid.

Molecular Properties

Compound Name1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid
PubChem CID159657457
Molecular FormulaC8H15NO4S2
Molecular Weight253.34 g/mol
Exact Mass253.04
IUPAC Name1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid
SMILESCNC(C)C(=O)O.O=C(O)C1CSCS1
InChIInChI=1S/C4H9NO2.C4H6O2S2/c1-3(5-2)4(6)7;5-4(6)3-1-7-2-8-3/h3,5H,1-2H3,(H,6,7);3H,1-2H2,(H,5,6)
InChIKeyMSIWBRQGUHCBAW-UHFFFAOYSA-N
XLogP0.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 19842151
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CID 63792869
2-hydroxyacetaldehyde;2-(methylamino)propanoic acid;propane
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2-[[(1S)-1-carboxyethyl]amino]propanedioic acid
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CID 114805252
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
(2R)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]propanoic acid
CID 25136606
1-(1,3-dithiolan-4-yl)ethanol
CID 174420309
2-(thiane-4-carbonylamino)propanoic acid
CID 119348546
(3R)-3-(methylamino)but-1-en-2-ol
CID 59247912
[(1-Carboxyethyl)amino]oxidanyl
CID 165359193
1-(1,3-dithian-4-yl)ethanone
CID 45086225

Frequently Asked Questions

What is the IUPAC name of 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid?
The IUPAC name of 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid (CID 159657457) is 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid.
What is the SMILES notation for 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid?
The canonical SMILES for 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid is CNC(C)C(=O)O.O=C(O)C1CSCS1.
What is the InChIKey of 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid?
The InChIKey is MSIWBRQGUHCBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.C4H6O2S2/c1-3(5-2)4(6)7;5-4(6)3-1-7-2-8-3/h3,5H,1-2H3,(H,6,7);3H,1-2H2,(H,5,6).
What are the key properties of 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid?
1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid has a molecular weight of 253.34 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiolane-4-carboxylic acid;2-(methylamino)propanoic acid is sourced from PubChem (CID 159657457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).