(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one

C23H31NO2 — CID 149424437

IUPAC(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one
SMILESCCCC(=O)C(COCC)C[C@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H31NO2/c1-3-8-23(25)21(17-26-4-2)16-22(24)15-18-11-13-20(14-12-18)19-9-6-5-7-10-19/h5-7,9-14,21-22H,3-4,8,15-17,24H2,1-2H3/t21?,22-/m1/s1
InChIKeyYTUXQGNPTNCNJI-FOIFJWKZSA-N
MW353.51 g/mol
LogP4.64
Rot. Bonds11

About (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one

(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one (PubChem CID 149424437) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one.

Molecular Properties

Compound Name(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one
PubChem CID149424437
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one
SMILESCCCC(=O)C(COCC)C[C@H](N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H31NO2/c1-3-8-23(25)21(17-26-4-2)16-22(24)15-18-11-13-20(14-12-18)19-9-6-5-7-10-19/h5-7,9-14,21-22H,3-4,8,15-17,24H2,1-2H3/t21?,22-/m1/s1
InChIKeyYTUXQGNPTNCNJI-FOIFJWKZSA-N
XLogP4.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,4S)-4-amino-2-(methoxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118252261
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946
(5R)-5,7-dimethyl-8-(4-phenylphenyl)octan-4-one
CID 145158250
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
(2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;hypochlorous acid
CID 122454136
(4R)-4-amino-2-(2-ethoxyethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 155105037
1-(4-phenylphenyl)butan-2-amine
CID 23591877
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
[(2S,4S)-5-ethoxy-4-(2-hydroxyethoxymethyl)-5-oxo-2-[(4-phenylphenyl)methyl]pentyl]-methylborinic acid
CID 160894241
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
2-amino-5-ethoxy-1-phenylpentan-3-one
CID 129147916

Frequently Asked Questions

What is the IUPAC name of (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one?
The IUPAC name of (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one (CID 149424437) is (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one.
What is the SMILES notation for (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one?
The canonical SMILES for (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one is CCCC(=O)C(COCC)C[C@H](N)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one?
The InChIKey is YTUXQGNPTNCNJI-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H31NO2/c1-3-8-23(25)21(17-26-4-2)16-22(24)15-18-11-13-20(14-12-18)19-9-6-5-7-10-19/h5-7,9-14,21-22H,3-4,8,15-17,24H2,1-2H3/t21?,22-/m1/s1.
What are the key properties of (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one?
(7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one has a molecular weight of 353.51 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-5-(ethoxymethyl)-8-(4-phenylphenyl)octan-4-one is sourced from PubChem (CID 149424437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).