(7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene

C24H35NO3 — CID 144995994

IUPAC(7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene
SMILESCC.CC1CC(Cc2ccccc2)OCC[C@H](N)C(=O)O1.Cc1ccccc1
InChIInChI=1S/C15H21NO3.C7H8.C2H6/c1-11-9-13(10-12-5-3-2-4-6-12)18-8-7-14(16)15(17)19-11;1-7-5-3-2-4-6-7;1-2/h2-6,11,13-14H,7-10,16H2,1H3;2-6H,1H3;1-2H3/t11?,13?,14-;;/m0../s1
InChIKeyMWHGARPDJSJSAI-XTUXLZJWSA-N
MW385.55 g/mol
LogP4.69
Rot. Bonds2

About (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene

(7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene (PubChem CID 144995994) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene.

Molecular Properties

Compound Name(7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene
PubChem CID144995994
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene
SMILESCC.CC1CC(Cc2ccccc2)OCC[C@H](N)C(=O)O1.Cc1ccccc1
InChIInChI=1S/C15H21NO3.C7H8.C2H6/c1-11-9-13(10-12-5-3-2-4-6-12)18-8-7-14(16)15(17)19-11;1-7-5-3-2-4-6-7;1-2/h2-6,11,13-14H,7-10,16H2,1H3;2-6H,1H3;1-2H3/t11?,13?,14-;;/m0../s1
InChIKeyMWHGARPDJSJSAI-XTUXLZJWSA-N
XLogP4.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene?
The IUPAC name of (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene (CID 144995994) is (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene.
What is the SMILES notation for (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene?
The canonical SMILES for (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene is CC.CC1CC(Cc2ccccc2)OCC[C@H](N)C(=O)O1.Cc1ccccc1.
What is the InChIKey of (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene?
The InChIKey is MWHGARPDJSJSAI-XTUXLZJWSA-N. The full InChI is InChI=1S/C15H21NO3.C7H8.C2H6/c1-11-9-13(10-12-5-3-2-4-6-12)18-8-7-14(16)15(17)19-11;1-7-5-3-2-4-6-7;1-2/h2-6,11,13-14H,7-10,16H2,1H3;2-6H,1H3;1-2H3/t11?,13?,14-;;/m0../s1.
What are the key properties of (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene?
(7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene has a molecular weight of 385.55 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-2-benzyl-4-methyl-1,5-dioxonan-6-one;ethane;toluene is sourced from PubChem (CID 144995994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).