(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one

C20H31NO2 — CID 118496522

IUPAC(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
SMILESCCCC[C@@H]1[C@@H](Cc2ccccc2)CCC[C@H](N)C(=O)O[C@H]1C
InChIInChI=1S/C20H31NO2/c1-3-4-12-18-15(2)23-20(22)19(21)13-8-11-17(18)14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,3-4,8,11-14,21H2,1-2H3/t15-,17+,18-,19-/m0/s1
InChIKeyRVSNZOROESXPAT-NQYYFHDYSA-N
MW317.47 g/mol
LogP4.09
Rot. Bonds5

About (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one

(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one (PubChem CID 118496522) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
PubChem CID118496522
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
SMILESCCCC[C@@H]1[C@@H](Cc2ccccc2)CCC[C@H](N)C(=O)O[C@H]1C
InChIInChI=1S/C20H31NO2/c1-3-4-12-18-15(2)23-20(22)19(21)13-8-11-17(18)14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,3-4,8,11-14,21H2,1-2H3/t15-,17+,18-,19-/m0/s1
InChIKeyRVSNZOROESXPAT-NQYYFHDYSA-N
XLogP4.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one?
The IUPAC name of (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one (CID 118496522) is (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one is CCCC[C@@H]1[C@@H](Cc2ccccc2)CCC[C@H](N)C(=O)O[C@H]1C.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one?
The InChIKey is RVSNZOROESXPAT-NQYYFHDYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-3-4-12-18-15(2)23-20(22)19(21)13-8-11-17(18)14-16-9-6-5-7-10-16/h5-7,9-10,15,17-19H,3-4,8,11-14,21H2,1-2H3/t15-,17+,18-,19-/m0/s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one?
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one has a molecular weight of 317.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one is sourced from PubChem (CID 118496522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).