methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate

C21H27NO5 — CID 58959795

IUPACmethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C21H27NO5/c1-14(9-15-3-5-16(6-4-15)10-21(26)27-2)22-12-20(25)17-7-8-19(24)18(11-17)13-23/h3-8,11,14,20,22-25H,9-10,12-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyPFHNTWYOPCNGSR-VLIAUNLRSA-N
MW373.45 g/mol
LogP1.85
Rot. Bonds9

About methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate

methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate (PubChem CID 58959795) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate
PubChem CID58959795
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namemethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C21H27NO5/c1-14(9-15-3-5-16(6-4-15)10-21(26)27-2)22-12-20(25)17-7-8-19(24)18(11-17)13-23/h3-8,11,14,20,22-25H,9-10,12-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyPFHNTWYOPCNGSR-VLIAUNLRSA-N
XLogP1.85
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate with MolForge

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Related Compounds

4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-hydroxyphenyl)methyl]acetamide
CID 68976805
3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68976870
3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 68975968
2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 11305469
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11489067
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethyl]phenol
CID 10195165
N-[2-(4-ethylphenyl)ethyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11214010
[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl] carbamate
CID 67530908
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 68878481
4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid
CID 11409561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate (CID 58959795) is methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate is COC(=O)Cc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(CO)c2)cc1.
What is the InChIKey of methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate?
The InChIKey is PFHNTWYOPCNGSR-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H27NO5/c1-14(9-15-3-5-16(6-4-15)10-21(26)27-2)22-12-20(25)17-7-8-19(24)18(11-17)13-23/h3-8,11,14,20,22-25H,9-10,12-13H2,1-2H3/t14-,20+/m1/s1.
What are the key properties of methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate?
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate has a molecular weight of 373.45 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetate is sourced from PubChem (CID 58959795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).