3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid

C6H13N3O2S — CID 67051341

IUPAC3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid
SMILESNC(N)(CC(=O)O)C1NCCS1
InChIInChI=1S/C6H13N3O2S/c7-6(8,3-4(10)11)5-9-1-2-12-5/h5,9H,1-3,7-8H2,(H,10,11)
InChIKeyXQWUGKCOOUYMDM-UHFFFAOYSA-N
MW191.26 g/mol
LogP-1.26
Rot. Bonds3

About 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid

3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid (PubChem CID 67051341) has the molecular formula C6H13N3O2S and a molecular weight of 191.26 g/mol. Its IUPAC name is 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid
PubChem CID67051341
Molecular FormulaC6H13N3O2S
Molecular Weight191.26 g/mol
Exact Mass191.07
IUPAC Name3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid
SMILESNC(N)(CC(=O)O)C1NCCS1
InChIInChI=1S/C6H13N3O2S/c7-6(8,3-4(10)11)5-9-1-2-12-5/h5,9H,1-3,7-8H2,(H,10,11)
InChIKeyXQWUGKCOOUYMDM-UHFFFAOYSA-N
XLogP-1.26
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid?
The IUPAC name of 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid (CID 67051341) is 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid.
What is the SMILES notation for 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid?
The canonical SMILES for 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid is NC(N)(CC(=O)O)C1NCCS1.
What is the InChIKey of 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid?
The InChIKey is XQWUGKCOOUYMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S/c7-6(8,3-4(10)11)5-9-1-2-12-5/h5,9H,1-3,7-8H2,(H,10,11).
What are the key properties of 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid?
3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid has a molecular weight of 191.26 g/mol, XLogP of -1.26, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-3-(1,3-thiazolidin-2-yl)propanoic acid is sourced from PubChem (CID 67051341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).