3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

C13H22N2O5S — CID 21299100

IUPAC3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1SCC(C(=O)NCCC(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5S/c1-8-15(12(19)20-13(2,3)4)9(7-21-8)11(18)14-6-5-10(16)17/h8-9H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeySKYPQVRNJPQUTJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.28
Rot. Bonds4

About 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid

3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (PubChem CID 21299100) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
PubChem CID21299100
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
SMILESCC1SCC(C(=O)NCCC(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O5S/c1-8-15(12(19)20-13(2,3)4)9(7-21-8)11(18)14-6-5-10(16)17/h8-9H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeySKYPQVRNJPQUTJ-UHFFFAOYSA-N
XLogP1.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid (CID 21299100) is 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is CC1SCC(C(=O)NCCC(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
The InChIKey is SKYPQVRNJPQUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-8-15(12(19)20-13(2,3)4)9(7-21-8)11(18)14-6-5-10(16)17/h8-9H,5-7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid?
3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 21299100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).