dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium

C25H28NO4+ — CID 7459889

IUPACdibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
SMILESCOC(=O)c1ccc(OC[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO4/c1-29-25(28)22-12-14-24(15-13-22)30-19-23(27)18-26(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-15,23,27H,16-19H2,1H3/p+1/t23-/m0/s1
InChIKeyQLBVCVLDEMIUFX-QHCPKHFHSA-O
MW406.50 g/mol
LogP2.50
Rot. Bonds10

About dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium

dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium (PubChem CID 7459889) has the molecular formula C25H28NO4+ and a molecular weight of 406.50 g/mol. Its IUPAC name is dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium.

Molecular Properties

Compound Namedibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
PubChem CID7459889
Molecular FormulaC25H28NO4+
Molecular Weight406.50 g/mol
Exact Mass406.20
IUPAC Namedibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium
SMILESCOC(=O)c1ccc(OC[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H27NO4/c1-29-25(28)22-12-14-24(15-13-22)30-19-23(27)18-26(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-15,23,27H,16-19H2,1H3/p+1/t23-/m0/s1
InChIKeyQLBVCVLDEMIUFX-QHCPKHFHSA-O
XLogP2.50
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 7105877
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
2-[[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]sulfamoyl]benzoic acid
CID 40591803
benzyl-(2-hydroxyethyl)-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]azanium
CID 2046874
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
methyl 4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]benzoate
CID 7165734

Frequently Asked Questions

What is the IUPAC name of dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium?
The IUPAC name of dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium (CID 7459889) is dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium.
What is the SMILES notation for dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium?
The canonical SMILES for dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium is COC(=O)c1ccc(OC[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium?
The InChIKey is QLBVCVLDEMIUFX-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H27NO4/c1-29-25(28)22-12-14-24(15-13-22)30-19-23(27)18-26(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-15,23,27H,16-19H2,1H3/p+1/t23-/m0/s1.
What are the key properties of dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium?
dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium has a molecular weight of 406.50 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl-[(2S)-2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]azanium is sourced from PubChem (CID 7459889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).