ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate

C28H33NO4 — CID 11213030

IUPACethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
SMILESCCOC(=O)C[C@@H](O)[C@@H](Cc1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO4/c1-3-33-28(31)19-27(30)26(18-22-14-16-25(32-2)17-15-22)29(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-17,26-27,30H,3,18-21H2,1-2H3/t26-,27-/m1/s1
InChIKeyQVZRTCJEBAFNEX-KAYWLYCHSA-N
MW447.58 g/mol
LogP4.62
Rot. Bonds12

About ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate

ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate (PubChem CID 11213030) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
PubChem CID11213030
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Nameethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
SMILESCCOC(=O)C[C@@H](O)[C@@H](Cc1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H33NO4/c1-3-33-28(31)19-27(30)26(18-22-14-16-25(32-2)17-15-22)29(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-17,26-27,30H,3,18-21H2,1-2H3/t26-,27-/m1/s1
InChIKeyQVZRTCJEBAFNEX-KAYWLYCHSA-N
XLogP4.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
ethyl 2-(dibenzylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 102383382
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
(3S,4S)-3-(dibenzylamino)-4-hydroxyhexanoic acid
CID 11759226
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate?
The IUPAC name of ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate (CID 11213030) is ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate.
What is the SMILES notation for ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate?
The canonical SMILES for ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate is CCOC(=O)C[C@@H](O)[C@@H](Cc1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate?
The InChIKey is QVZRTCJEBAFNEX-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H33NO4/c1-3-33-28(31)19-27(30)26(18-22-14-16-25(32-2)17-15-22)29(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-17,26-27,30H,3,18-21H2,1-2H3/t26-,27-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate?
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate has a molecular weight of 447.58 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate is sourced from PubChem (CID 11213030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).