methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate

C30H37NO3 — CID 10790107

IUPACmethyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
SMILESCCC[C@@H]([C@@H](O)C[C@H](Cc1ccccc1)C(=O)OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H37NO3/c1-3-13-28(29(32)21-27(30(33)34-2)20-24-14-7-4-8-15-24)31(22-25-16-9-5-10-17-25)23-26-18-11-6-12-19-26/h4-12,14-19,27-29,32H,3,13,20-23H2,1-2H3/t27-,28-,29-/m0/s1
InChIKeyBWOZHGJFMGDKHP-AWCRTANDSA-N
MW459.63 g/mol
LogP5.64
Rot. Bonds13

About methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate

methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate (PubChem CID 10790107) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate.

Molecular Properties

Compound Namemethyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
PubChem CID10790107
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Namemethyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate
SMILESCCC[C@@H]([C@@H](O)C[C@H](Cc1ccccc1)C(=O)OC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H37NO3/c1-3-13-28(29(32)21-27(30(33)34-2)20-24-14-7-4-8-15-24)31(22-25-16-9-5-10-17-25)23-26-18-11-6-12-19-26/h4-12,14-19,27-29,32H,3,13,20-23H2,1-2H3/t27-,28-,29-/m0/s1
InChIKeyBWOZHGJFMGDKHP-AWCRTANDSA-N
XLogP5.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-4-(dibenzylamino)icosan-5-ol
CID 58743391
methyl (2R,4S,5S)-6-cyclohexyl-5-(dibenzylamino)-4-hydroxy-2-(2-methylpropyl)hexanoate
CID 10790865
N,N-dibenzyl-2-methyl-1-phenylhexan-3-amine
CID 142069158
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
(5S)-5-amino-2-(dibenzylamino)-1,6-diphenylhexan-3-ol
CID 70292967
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate?
The IUPAC name of methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate (CID 10790107) is methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate.
What is the SMILES notation for methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate?
The canonical SMILES for methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate is CCC[C@@H]([C@@H](O)C[C@H](Cc1ccccc1)C(=O)OC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate?
The InChIKey is BWOZHGJFMGDKHP-AWCRTANDSA-N. The full InChI is InChI=1S/C30H37NO3/c1-3-13-28(29(32)21-27(30(33)34-2)20-24-14-7-4-8-15-24)31(22-25-16-9-5-10-17-25)23-26-18-11-6-12-19-26/h4-12,14-19,27-29,32H,3,13,20-23H2,1-2H3/t27-,28-,29-/m0/s1.
What are the key properties of methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate?
methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate has a molecular weight of 459.63 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5S)-2-benzyl-5-(dibenzylamino)-4-hydroxyoctanoate is sourced from PubChem (CID 10790107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).