[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate

C30H37NO5 — CID 91021302

IUPAC[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(CC(C)(C)NC[C@H](O)c2ccc(OCc3ccccc3)c(CO)c2)c1
InChIInChI=1S/C30H37NO5/c1-4-9-29(34)36-26-13-8-12-23(16-26)18-30(2,3)31-19-27(33)24-14-15-28(25(17-24)20-32)35-21-22-10-6-5-7-11-22/h5-8,10-17,27,31-33H,4,9,18-21H2,1-3H3/t27-/m0/s1
InChIKeyMJIWVEBTXIRZKE-MHZLTWQESA-N
MW491.63 g/mol
LogP5.11
Rot. Bonds13

About [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate

[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate (PubChem CID 91021302) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate.

Molecular Properties

Compound Name[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate
PubChem CID91021302
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate
SMILESCCCC(=O)Oc1cccc(CC(C)(C)NC[C@H](O)c2ccc(OCc3ccccc3)c(CO)c2)c1
InChIInChI=1S/C30H37NO5/c1-4-9-29(34)36-26-13-8-12-23(16-26)18-30(2,3)31-19-27(33)24-14-15-28(25(17-24)20-32)35-21-22-10-6-5-7-11-22/h5-8,10-17,27,31-33H,4,9,18-21H2,1-3H3/t27-/m0/s1
InChIKeyMJIWVEBTXIRZKE-MHZLTWQESA-N
XLogP5.11
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde
CID 88907169
2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid
CID 69025947
2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]butanoic acid
CID 69025949
N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69024114
[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate
CID 91268614
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
benzyl 3-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]prop-2-enoate
CID 69024828
N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11443539
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol
CID 11662930
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11284837
(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 158431070
N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 69027070

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate?
The IUPAC name of [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate (CID 91021302) is [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate.
What is the SMILES notation for [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate?
The canonical SMILES for [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate is CCCC(=O)Oc1cccc(CC(C)(C)NC[C@H](O)c2ccc(OCc3ccccc3)c(CO)c2)c1.
What is the InChIKey of [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate?
The InChIKey is MJIWVEBTXIRZKE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37NO5/c1-4-9-29(34)36-26-13-8-12-23(16-26)18-30(2,3)31-19-27(33)24-14-15-28(25(17-24)20-32)35-21-22-10-6-5-7-11-22/h5-8,10-17,27,31-33H,4,9,18-21H2,1-3H3/t27-/m0/s1.
What are the key properties of [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate?
[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate has a molecular weight of 491.63 g/mol, XLogP of 5.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate is sourced from PubChem (CID 91021302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).