(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one

C23H31NO2 — CID 101151802

IUPAC(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H31NO2/c1-17(2)22(25)18(3)23(26)19(4)24(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,17-19,22,25H,15-16H2,1-4H3/t18-,19+,22+/m1/s1
InChIKeyFVXXWGBNQYKTAY-DXIQSLLYSA-N
MW353.51 g/mol
LogP4.30
Rot. Bonds9

About (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one

(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one (PubChem CID 101151802) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one
PubChem CID101151802
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one
SMILESCC(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H31NO2/c1-17(2)22(25)18(3)23(26)19(4)24(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,17-19,22,25H,15-16H2,1-4H3/t18-,19+,22+/m1/s1
InChIKeyFVXXWGBNQYKTAY-DXIQSLLYSA-N
XLogP4.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dibenzylleucine
CID 3471489
(3R,4S)-4-(dibenzylamino)-6-methylheptan-3-ol
CID 10782330
(2S)-2-(dibenzylamino)-4-methylpentanoic acid
CID 824375
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
N,N-Dibenzyl-DL-norvaline
CID 21888525
(2S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 67076872
4,4,4-trifluoro-N,N-bis(phenylmethyl)-threonine
CID 67076873
5-(4-Fluorophenyl)-3-(1-hydroxyethyl)-5-piperidin-1-ylpentan-2-one
CID 67739998
(2S,5S)-2-(dibenzylamino)-11,11-difluoro-5-hydroxyoctadecan-3-one
CID 89480290
(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one
CID 89483944
3-Ethyl-1-[(3-fluorophenyl)methyl]-6-hydroxy-2-propyldiazinan-4-one
CID 163539807
Ethyl 2-(dibenzylamino)-3-hydroxybutanoate
CID 14824485

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one?
The IUPAC name of (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one (CID 101151802) is (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one.
What is the SMILES notation for (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one?
The canonical SMILES for (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one is CC(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one?
The InChIKey is FVXXWGBNQYKTAY-DXIQSLLYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-17(2)22(25)18(3)23(26)19(4)24(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,17-19,22,25H,15-16H2,1-4H3/t18-,19+,22+/m1/s1.
What are the key properties of (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one?
(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one has a molecular weight of 353.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylheptan-3-one is sourced from PubChem (CID 101151802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).