tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate

C29H35NO3 — CID 10599465

IUPACtert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO3/c1-29(2,3)33-28(32)20-27(31)26(19-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyCKCLEKWBLCIDRC-SVBPBHIXSA-N
MW445.60 g/mol
LogP5.39
Rot. Bonds10

About tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate

tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate (PubChem CID 10599465) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
PubChem CID10599465
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Nametert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO3/c1-29(2,3)33-28(32)20-27(31)26(19-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1
InChIKeyCKCLEKWBLCIDRC-SVBPBHIXSA-N
XLogP5.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606905
tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-phenylpropanoate
CID 168304879
N,N-Dibenzyl-L-phenylalanine
CID 10980880
ethyl (2S)-2-(dibenzylamino)-3-phenylpropanoate
CID 11132487
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxypentanoate
CID 13949676
methyl (2S,3R)-2-(dibenzylamino)-3-hydroxy-3-phenylpropanoate
CID 14130829
N,N-dibenzyl-dl-phenylalanine
CID 15622020
Ethyl 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)acetate
CID 141103109
(2S,3R)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478889
(2S,3S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 89478892
(2S)-2-(dibenzylamino)-6,6-difluoro-3-hydroxyoctadecan-5-one
CID 117642488
ethyl (3R,4R)-4-(dibenzylamino)-2,2-difluoro-3-hydroxyhexanoate
CID 118446199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The IUPAC name of tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate (CID 10599465) is tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate is CC(C)(C)OC(=O)C[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The InChIKey is CKCLEKWBLCIDRC-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H35NO3/c1-29(2,3)33-28(32)20-27(31)26(19-23-13-7-4-8-14-23)30(21-24-15-9-5-10-16-24)22-25-17-11-6-12-18-25/h4-18,26-27,31H,19-22H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate has a molecular weight of 445.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 10599465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).