2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid

C13H22N2O4 — CID 81116269

IUPAC2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)N1CCC2(O)CCCCC2C1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(11(16)17)14-12(18)15-7-6-13(19)5-3-2-4-10(13)8-15/h9-10,19H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyKKRTWYDWSNDELS-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.80
Rot. Bonds2

About 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid

2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid (PubChem CID 81116269) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid
PubChem CID81116269
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)N1CCC2(O)CCCCC2C1)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-9(11(16)17)14-12(18)15-7-6-13(19)5-3-2-4-10(13)8-15/h9-10,19H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeyKKRTWYDWSNDELS-UHFFFAOYSA-N
XLogP0.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid (CID 81116269) is 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid is CC(NC(=O)N1CCC2(O)CCCCC2C1)C(=O)O.
What is the InChIKey of 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid?
The InChIKey is KKRTWYDWSNDELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(11(16)17)14-12(18)15-7-6-13(19)5-3-2-4-10(13)8-15/h9-10,19H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid?
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81116269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).