3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid

C18H31N3O6S — CID 68762203

IUPAC3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCSC1C(=O)O)C(C)C
InChIInChI=1S/C18H31N3O6S/c1-10(2)13(15(24)21-7-8-28-16(21)17(25)26)20-14(23)11(3)19-9-12(22)27-18(4,5)6/h10-11,13,16,19H,7-9H2,1-6H3,(H,20,23)(H,25,26)
InChIKeyZOFCRSISNCPVSE-UHFFFAOYSA-N
MW417.53 g/mol
LogP0.43
Rot. Bonds8

About 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid

3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 68762203) has the molecular formula C18H31N3O6S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID68762203
Molecular FormulaC18H31N3O6S
Molecular Weight417.53 g/mol
Exact Mass417.19
IUPAC Name3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCSC1C(=O)O)C(C)C
InChIInChI=1S/C18H31N3O6S/c1-10(2)13(15(24)21-7-8-28-16(21)17(25)26)20-14(23)11(3)19-9-12(22)27-18(4,5)6/h10-11,13,16,19H,7-9H2,1-6H3,(H,20,23)(H,25,26)
InChIKeyZOFCRSISNCPVSE-UHFFFAOYSA-N
XLogP0.43
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid (CID 68762203) is 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid is CC(NCC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCSC1C(=O)O)C(C)C.
What is the InChIKey of 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is ZOFCRSISNCPVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O6S/c1-10(2)13(15(24)21-7-8-28-16(21)17(25)26)20-14(23)11(3)19-9-12(22)27-18(4,5)6/h10-11,13,16,19H,7-9H2,1-6H3,(H,20,23)(H,25,26).
What are the key properties of 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid?
3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 417.53 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 68762203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).