(2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one

C21H25NO2 — CID 134905259

IUPAC(2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one
SMILESC=C[C@@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-20(23)14-21(24)17(2)22(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h3-13,17,20,23H,1,14-16H2,2H3/t17-,20+/m0/s1
InChIKeyVNZOQCNZTIZQFX-FXAWDEMLSA-N
MW323.44 g/mol
LogP3.58
Rot. Bonds9

About (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one

(2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one (PubChem CID 134905259) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one.

Molecular Properties

Compound Name(2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one
PubChem CID134905259
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one
SMILESC=C[C@@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-20(23)14-21(24)17(2)22(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h3-13,17,20,23H,1,14-16H2,2H3/t17-,20+/m0/s1
InChIKeyVNZOQCNZTIZQFX-FXAWDEMLSA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-Bis(phenylmethyl)-L-serine
CID 11055238
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
(2S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 67076872
4,4,4-trifluoro-N,N-bis(phenylmethyl)-threonine
CID 67076873
(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
(2S,5R)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one
CID 10892663
(1R,2R,4S)-4-(dibenzylamino)-1-hydroxy-2-methyl-1-phenylpentan-3-one
CID 11176699
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11233077
(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
CID 11244695

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one?
The IUPAC name of (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one (CID 134905259) is (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one.
What is the SMILES notation for (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one?
The canonical SMILES for (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one is C=C[C@@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one?
The InChIKey is VNZOQCNZTIZQFX-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-20(23)14-21(24)17(2)22(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h3-13,17,20,23H,1,14-16H2,2H3/t17-,20+/m0/s1.
What are the key properties of (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one?
(2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one has a molecular weight of 323.44 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(dibenzylamino)-5-hydroxyhept-6-en-3-one is sourced from PubChem (CID 134905259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).