3-(isoquinolin-5-ylcarbamoylamino)propanoic acid

C13H13N3O3 — CID 61205972

IUPAC3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C13H13N3O3/c17-12(18)5-7-15-13(19)16-11-3-1-2-9-8-14-6-4-10(9)11/h1-4,6,8H,5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyIWODDOPFDBSYFE-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.83
Rot. Bonds4

About 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid

3-(isoquinolin-5-ylcarbamoylamino)propanoic acid (PubChem CID 61205972) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
PubChem CID61205972
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
SMILESO=C(O)CCNC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C13H13N3O3/c17-12(18)5-7-15-13(19)16-11-3-1-2-9-8-14-6-4-10(9)11/h1-4,6,8H,5,7H2,(H,17,18)(H2,15,16,19)
InChIKeyIWODDOPFDBSYFE-UHFFFAOYSA-N
XLogP1.83
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid (CID 61205972) is 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid is O=C(O)CCNC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
The InChIKey is IWODDOPFDBSYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(18)5-7-15-13(19)16-11-3-1-2-9-8-14-6-4-10(9)11/h1-4,6,8H,5,7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid?
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 61205972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).