4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid

C14H24N2O3 — CID 61204097

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H24N2O3/c17-13(18)6-3-8-15-14(19)16-9-7-11-4-1-2-5-12(11)10-16/h11-12H,1-10H2,(H,15,19)(H,17,18)
InChIKeyXHHVVSHKNOYRRS-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.07
Rot. Bonds4

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid (PubChem CID 61204097) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid
PubChem CID61204097
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H24N2O3/c17-13(18)6-3-8-15-14(19)16-9-7-11-4-1-2-5-12(11)10-16/h11-12H,1-10H2,(H,15,19)(H,17,18)
InChIKeyXHHVVSHKNOYRRS-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid (CID 61204097) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid is O=C(O)CCCNC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid?
The InChIKey is XHHVVSHKNOYRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c17-13(18)6-3-8-15-14(19)16-9-7-11-4-1-2-5-12(11)10-16/h11-12H,1-10H2,(H,15,19)(H,17,18).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)butanoic acid is sourced from PubChem (CID 61204097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).