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

C16H28N2O3 — CID 61203722

IUPAC(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-11(2)14(15(19)20)17-16(21)18-9-8-12-6-4-5-7-13(12)10-18/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1
InChIKeyQISAGRXWNZOKHG-XOZUOACSSA-N
MW296.41 g/mol
LogP2.71
Rot. Bonds4

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

(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid (PubChem CID 61203722) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid
PubChem CID61203722
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H28N2O3/c1-3-11(2)14(15(19)20)17-16(21)18-9-8-12-6-4-5-7-13(12)10-18/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1
InChIKeyQISAGRXWNZOKHG-XOZUOACSSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid (CID 61203722) is (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N1CCC2CCCCC2C1)C(=O)O.
What is the InChIKey of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid?
The InChIKey is QISAGRXWNZOKHG-XOZUOACSSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-11(2)14(15(19)20)17-16(21)18-9-8-12-6-4-5-7-13(12)10-18/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)/t11?,12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61203722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).