methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate

C24H25NO3 — CID 57201591

IUPACmethyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25NO3/c1-28-24(27)23(16-19-12-14-22(26)15-13-19)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23,26H,16-18H2,1H3/t23-/m0/s1
InChIKeyBFNSSQWDQAAEJR-QHCPKHFHSA-N
MW375.47 g/mol
LogP4.18
Rot. Bonds8

About methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 57201591) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID57201591
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Namemethyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H25NO3/c1-28-24(27)23(16-19-12-14-22(26)15-13-19)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23,26H,16-18H2,1H3/t23-/m0/s1
InChIKeyBFNSSQWDQAAEJR-QHCPKHFHSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Propionic acid, 2-benzoylamino-3-(4-hydroxyphenyl)-, methyl ester
CID 570999
4-Hydroxycinnamic acid (l-phenylalanine methyl ester) amide
CID 10019206
N-(4'-hydroxy-(E)-cinnamoyl)-L-tyrosine methyl ester
CID 53343162
Glycine, N,N'-ethylenebis(2-(o-hydroxyphenyl)-, dimethyl ester
CID 56033
(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 44249371
methyl (2S)-2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 137646640
methyl (2S)-2-(dibenzylamino)-3-(3,4-dihydroxyphenyl)propanoate
CID 168296589
(S)-3-(4-Hydroxy-phenyl)-2-phenylacetylamino-propionic acid ethyl ester
CID 11001953
Glycine, N,N'-1,2-ethanediylbis(N-((2-hydroxyphenyl)methyl)-, dimethyl ester
CID 55308
N-Benzyl-L-tyrosine
CID 24209771
(S)-Methyl 3-(4-hydroxyphenyl)-2-(methylamino)propanoate hydrochloride
CID 70090324
1,2-Pyrrolidinedicarboxylic acid, 5-(4-hydroxyphenyl)-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,5R)-
CID 121442926

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate (CID 57201591) is methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is BFNSSQWDQAAEJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO3/c1-28-24(27)23(16-19-12-14-22(26)15-13-19)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23,26H,16-18H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 375.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 57201591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).