[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

C22H28FNO4 — CID 93164283

IUPAC[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccccc1OC
InChIInChI=1S/C22H28FNO4/c1-3-6-22(26)28-16-20(25)15-24(13-17-9-11-19(23)12-10-17)14-18-7-4-5-8-21(18)27-2/h4-5,7-12,20,25H,3,6,13-16H2,1-2H3/t20-/m0/s1
InChIKeyZMUTUEHAEZIHFQ-FQEVSTJZSA-N
MW389.47 g/mol
LogP3.54
Rot. Bonds11

About [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate

[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93164283) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93164283
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccccc1OC
InChIInChI=1S/C22H28FNO4/c1-3-6-22(26)28-16-20(25)15-24(13-17-9-11-19(23)12-10-17)14-18-7-4-5-8-21(18)27-2/h4-5,7-12,20,25H,3,6,13-16H2,1-2H3/t20-/m0/s1
InChIKeyZMUTUEHAEZIHFQ-FQEVSTJZSA-N
XLogP3.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

[(2R)-3-[(3,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93161092
[(2S)-3-[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164021
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
[3-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 42682347
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147261
[2-hydroxy-3-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42836939
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164224
[(2S)-3-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93163907
[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93165048
[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 46007343
[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
CID 93162735

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate (CID 93164283) is [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1ccccc1OC.
What is the InChIKey of [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is ZMUTUEHAEZIHFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-3-6-22(26)28-16-20(25)15-24(13-17-9-11-19(23)12-10-17)14-18-7-4-5-8-21(18)27-2/h4-5,7-12,20,25H,3,6,13-16H2,1-2H3/t20-/m0/s1.
What are the key properties of [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 389.47 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93164283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).