(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one

C22H29NO2 — CID 134907839

IUPAC(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one
SMILESCC(C)[C@@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-17(2)21(24)14-22(25)18(3)23(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,17-18,21,24H,14-16H2,1-3H3/t18-,21-/m0/s1
InChIKeyXKVAGSRGVLXFDR-RXVVDRJESA-N
MW339.48 g/mol
LogP4.05
Rot. Bonds9

About (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one

(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one (PubChem CID 134907839) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one.

Molecular Properties

Compound Name(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one
PubChem CID134907839
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one
SMILESCC(C)[C@@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-17(2)21(24)14-22(25)18(3)23(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,17-18,21,24H,14-16H2,1-3H3/t18-,21-/m0/s1
InChIKeyXKVAGSRGVLXFDR-RXVVDRJESA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.05
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,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one?
The IUPAC name of (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one (CID 134907839) is (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one.
What is the SMILES notation for (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one?
The canonical SMILES for (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one is CC(C)[C@@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one?
The InChIKey is XKVAGSRGVLXFDR-RXVVDRJESA-N. The full InChI is InChI=1S/C22H29NO2/c1-17(2)21(24)14-22(25)18(3)23(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,17-18,21,24H,14-16H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of (2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one?
(2S,5S)-2-(dibenzylamino)-5-hydroxy-6-methylheptan-3-one has a molecular weight of 339.48 g/mol, XLogP of 4.05, 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-hydroxy-6-methylheptan-3-one is sourced from PubChem (CID 134907839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).