3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

C14H27N3O3S — CID 63779770

IUPAC3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)NCCN(C)C(C)C
InChIInChI=1S/C14H27N3O3S/c1-5-6-12-17(11(9-21-12)13(18)19)14(20)15-7-8-16(4)10(2)3/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyOTYGGBGASHJXPI-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.66
Rot. Bonds7

About 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid

3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779770) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779770
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)NCCN(C)C(C)C
InChIInChI=1S/C14H27N3O3S/c1-5-6-12-17(11(9-21-12)13(18)19)14(20)15-7-8-16(4)10(2)3/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyOTYGGBGASHJXPI-UHFFFAOYSA-N
XLogP1.66
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63779770) is 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)NCCN(C)C(C)C.
What is the InChIKey of 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OTYGGBGASHJXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-5-6-12-17(11(9-21-12)13(18)19)14(20)15-7-8-16(4)10(2)3/h10-12H,5-9H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 317.46 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).