3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C11H21N3O3S — CID 55236303

IUPAC3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCCCN
InChIInChI=1S/C11H21N3O3S/c1-7(2)9-14(8(6-18-9)10(15)16)11(17)13-5-3-4-12/h7-9H,3-6,12H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyIHYIYAUJBNDLTG-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.53
Rot. Bonds5

About 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55236303) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID55236303
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)NCCCN
InChIInChI=1S/C11H21N3O3S/c1-7(2)9-14(8(6-18-9)10(15)16)11(17)13-5-3-4-12/h7-9H,3-6,12H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyIHYIYAUJBNDLTG-UHFFFAOYSA-N
XLogP0.53
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 55236303) is 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)NCCCN.
What is the InChIKey of 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IHYIYAUJBNDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-7(2)9-14(8(6-18-9)10(15)16)11(17)13-5-3-4-12/h7-9H,3-6,12H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylcarbamoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55236303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).