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

C23H31NO2 — CID 134904473

IUPAC(2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one
SMILESCC(C)[C@@H](C(=O)[C@@H](C)[C@H](C)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H31NO2/c1-17(2)22(23(26)18(3)19(4)25)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-/m0/s1
InChIKeyLICJWTCVIGQUJG-IPJJNNNSSA-N
MW353.51 g/mol
LogP4.30
Rot. Bonds9

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

(2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one (PubChem CID 134904473) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one.

Molecular Properties

Compound Name(2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one
PubChem CID134904473
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one
SMILESCC(C)[C@@H](C(=O)[C@@H](C)[C@H](C)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H31NO2/c1-17(2)22(23(26)18(3)19(4)25)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-/m0/s1
InChIKeyLICJWTCVIGQUJG-IPJJNNNSSA-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-(diphenyl)methyl-3(S)-[1'(R)-hydroxoethyl]-4(S)-[2",2"-dimethyl-1"-oxopropyl]-2-azetidinone
CID 11382972
(3R,4S)-4-(dibenzylamino)-6-methylheptan-3-ol
CID 10782330
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
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
(3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol
CID 10758454
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one?
The IUPAC name of (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one (CID 134904473) is (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one.
What is the SMILES notation for (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one?
The canonical SMILES for (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one is CC(C)[C@@H](C(=O)[C@@H](C)[C@H](C)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one?
The InChIKey is LICJWTCVIGQUJG-IPJJNNNSSA-N. The full InChI is InChI=1S/C23H31NO2/c1-17(2)22(23(26)18(3)19(4)25)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-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one?
(2S,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-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,3S,5S)-5-(dibenzylamino)-2-hydroxy-3,6-dimethylheptan-4-one is sourced from PubChem (CID 134904473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).