3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid

C13H20N2O5S — CID 125148306

IUPAC3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)CN1CSCC1=O
InChIInChI=1S/C13H20N2O5S/c16-11(7-15-9-21-8-12(15)17)14(4-3-13(18)19)6-10-2-1-5-20-10/h10H,1-9H2,(H,18,19)/t10-/m0/s1
InChIKeyAYYDSDUWSWTPGL-JTQLQIEISA-N
MW316.38 g/mol
LogP0.00
Rot. Bonds7

About 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid

3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (PubChem CID 125148306) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
PubChem CID125148306
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCN(C[C@@H]1CCCO1)C(=O)CN1CSCC1=O
InChIInChI=1S/C13H20N2O5S/c16-11(7-15-9-21-8-12(15)17)14(4-3-13(18)19)6-10-2-1-5-20-10/h10H,1-9H2,(H,18,19)/t10-/m0/s1
InChIKeyAYYDSDUWSWTPGL-JTQLQIEISA-N
XLogP0.00
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
3-[[(2R)-oxolan-2-yl]methyl-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 125152528
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153450
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209691
3-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125151681
3-[[2-(1-methylindol-3-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697832
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153586
3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328502

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid (CID 125148306) is 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is O=C(O)CCN(C[C@@H]1CCCO1)C(=O)CN1CSCC1=O.
What is the InChIKey of 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
The InChIKey is AYYDSDUWSWTPGL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O5S/c16-11(7-15-9-21-8-12(15)17)14(4-3-13(18)19)6-10-2-1-5-20-10/h10H,1-9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid?
3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 125148306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).