ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate

C27H31NO3 — CID 563904

IUPACethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25-26,29H,2,18-21H2,1H3
InChIKeyUYVRRFFKNWDNPF-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.61
Rot. Bonds11

About ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate

ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate (PubChem CID 563904) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
PubChem CID563904
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nameethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
SMILESCCOC(=O)CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25-26,29H,2,18-21H2,1H3
InChIKeyUYVRRFFKNWDNPF-UHFFFAOYSA-N
XLogP4.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606905
Ethyl 2-[benzyl(methyl)amino]-3-phenylpropanoate
CID 134842909
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
Methyl 2-(dibenzylamino)-3-phenylpropanoate
CID 21993072
Diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
CID 54312647
Ethyl 2-(1-benzhydryl-3-hydroxyazetidin-3-yl)acetate
CID 141103109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The IUPAC name of ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate (CID 563904) is ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate.
What is the SMILES notation for ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The canonical SMILES for ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate is CCOC(=O)CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
The InChIKey is UYVRRFFKNWDNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-2-31-27(30)19-26(29)25(18-22-12-6-3-7-13-22)28(20-23-14-8-4-9-15-23)21-24-16-10-5-11-17-24/h3-17,25-26,29H,2,18-21H2,1H3.
What are the key properties of ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate?
ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate has a molecular weight of 417.55 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 563904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).