3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid

C13H23N3O6S — CID 68762828

IUPAC3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CS(=O)(=O)CC1C(=O)O)C(C)C
InChIInChI=1S/C13H23N3O6S/c1-7(2)10(15-11(17)8(3)14-4)12(18)16-6-23(21,22)5-9(16)13(19)20/h7-10,14H,5-6H2,1-4H3,(H,15,17)(H,19,20)
InChIKeyDHJNJWOTEYIKBC-UHFFFAOYSA-N
MW349.41 g/mol
LogP-1.60
Rot. Bonds6

About 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid

3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid (PubChem CID 68762828) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
PubChem CID68762828
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CS(=O)(=O)CC1C(=O)O)C(C)C
InChIInChI=1S/C13H23N3O6S/c1-7(2)10(15-11(17)8(3)14-4)12(18)16-6-23(21,22)5-9(16)13(19)20/h7-10,14H,5-6H2,1-4H3,(H,15,17)(H,19,20)
InChIKeyDHJNJWOTEYIKBC-UHFFFAOYSA-N
XLogP-1.60
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid (CID 68762828) is 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1CS(=O)(=O)CC1C(=O)O)C(C)C.
What is the InChIKey of 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DHJNJWOTEYIKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-7(2)10(15-11(17)8(3)14-4)12(18)16-6-23(21,22)5-9(16)13(19)20/h7-10,14H,5-6H2,1-4H3,(H,15,17)(H,19,20).
What are the key properties of 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid?
3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of -1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 68762828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).