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

C22H29NO2 — CID 11244695

IUPAC(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
SMILESCC[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-4-21(24)17(2)22(25)18(3)23(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,17-18,21,24H,4,15-16H2,1-3H3/t17-,18+,21+/m1/s1
InChIKeyFFTPVNVYHQBVFC-LQWHRVPQSA-N
MW339.48 g/mol
LogP4.05
Rot. Bonds9

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

(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one (PubChem CID 11244695) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
PubChem CID11244695
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one
SMILESCC[C@H](O)[C@@H](C)C(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H29NO2/c1-4-21(24)17(2)22(25)18(3)23(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,17-18,21,24H,4,15-16H2,1-3H3/t17-,18+,21+/m1/s1
InChIKeyFFTPVNVYHQBVFC-LQWHRVPQSA-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
N,N-Bis(phenylmethyl)-L-serine
CID 11055238
(2S)-2-(dibenzylamino)-4-methylpentanal
CID 11119995
(2R)-2-(dibenzylamino)-4-methylpentanal
CID 13949607
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
(2S)-2-(dibenzylamino)-3-methylbutanoic acid
CID 14945374
N,N-Dibenzyl-DL-norvaline
CID 21888525
1-Deoxy-1-dibenzylamino-d-tagatose
CID 69408195
(2S)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybutanoic acid
CID 67076872
4,4,4-trifluoro-N,N-bis(phenylmethyl)-threonine
CID 67076873

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one?
The IUPAC name of (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one (CID 11244695) is (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one.
What is the SMILES notation for (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one?
The canonical SMILES for (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one is CC[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-methylheptan-3-one?
The InChIKey is FFTPVNVYHQBVFC-LQWHRVPQSA-N. The full InChI is InChI=1S/C22H29NO2/c1-4-21(24)17(2)22(25)18(3)23(15-19-11-7-5-8-12-19)16-20-13-9-6-10-14-20/h5-14,17-18,21,24H,4,15-16H2,1-3H3/t17-,18+,21+/m1/s1.
What are the key properties of (2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one?
(2S,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-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,4R,5S)-2-(dibenzylamino)-5-hydroxy-4-methylheptan-3-one is sourced from PubChem (CID 11244695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).