3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid

C14H21N3O2S — CID 103488290

IUPAC3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NC2CCN3CCCC3C2)n1
InChIInChI=1S/C14H21N3O2S/c18-13(19)4-3-11-9-20-14(16-11)15-10-5-7-17-6-1-2-12(17)8-10/h9-10,12H,1-8H2,(H,15,16)(H,18,19)
InChIKeyQBDDRLGNSRRLPD-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.20
Rot. Bonds5

About 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid

3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103488290) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103488290
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NC2CCN3CCCC3C2)n1
InChIInChI=1S/C14H21N3O2S/c18-13(19)4-3-11-9-20-14(16-11)15-10-5-7-17-6-1-2-12(17)8-10/h9-10,12H,1-8H2,(H,15,16)(H,18,19)
InChIKeyQBDDRLGNSRRLPD-UHFFFAOYSA-N
XLogP2.20
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid (CID 103488290) is 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(NC2CCN3CCCC3C2)n1.
What is the InChIKey of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is QBDDRLGNSRRLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c18-13(19)4-3-11-9-20-14(16-11)15-10-5-7-17-6-1-2-12(17)8-10/h9-10,12H,1-8H2,(H,15,16)(H,18,19).
What are the key properties of 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 295.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103488290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).