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

C16H28N2O3 — CID 62047614

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H28N2O3/c1-16(2,9-7-14(19)20)17-15(21)18-10-8-12-5-3-4-6-13(12)11-18/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyCCBOEMIYCNPNJL-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.85
Rot. Bonds4

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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid (PubChem CID 62047614) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid
PubChem CID62047614
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H28N2O3/c1-16(2,9-7-14(19)20)17-15(21)18-10-8-12-5-3-4-6-13(12)11-18/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyCCBOEMIYCNPNJL-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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)-4-methylpentanoic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid (CID 62047614) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid?
The InChIKey is CCBOEMIYCNPNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,9-7-14(19)20)17-15(21)18-10-8-12-5-3-4-6-13(12)11-18/h12-13H,3-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-4-methylpentanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.85, 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)-4-methylpentanoic acid is sourced from PubChem (CID 62047614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).