[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate

C22H27N2O6P — CID 118716151

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C22H27N2O6P/c1-16-2-4-18(5-3-16)12-21-24-20(13-29-21)19-8-6-17(7-9-19)10-11-22(23,14-25)15-30-31(26,27)28/h2-9,13,25H,10-12,14-15,23H2,1H3,(H2,26,27,28)
InChIKeyJJWUZQCFSYPLRY-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.97
Rot. Bonds10

About [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716151) has the molecular formula C22H27N2O6P and a molecular weight of 446.44 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716151
Molecular FormulaC22H27N2O6P
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C22H27N2O6P/c1-16-2-4-18(5-3-16)12-21-24-20(13-29-21)19-8-6-17(7-9-19)10-11-22(23,14-25)15-30-31(26,27)28/h2-9,13,25H,10-12,14-15,23H2,1H3,(H2,26,27,28)
InChIKeyJJWUZQCFSYPLRY-UHFFFAOYSA-N
XLogP2.97
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-[4-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]phenyl]ethyl]propane-1,3-diol
CID 56966340
2-amino-2-[2-[4-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 71486965
2-amino-2-[2-[4-[4-(2-ethyl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol
CID 71486700
(2R)-2-amino-2-methyl-4-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenyl]phenyl]butan-1-ol
CID 162653390
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
5-[[4-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyridine-2-carboxylic acid
CID 167565849
(2R)-2-amino-2-(fluoromethyl)-4-(4-methylphenyl)butan-1-ol
CID 67121715
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 54767032
[2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pentanoyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031388
[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
CID 23249406
pentyl (2S)-2-[[[2-amino-2-(hydroxymethyl)-4-(4-methylphenyl)butoxy]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 138514999
diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate
CID 71204359

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716151) is [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is Cc1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is JJWUZQCFSYPLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O6P/c1-16-2-4-18(5-3-16)12-21-24-20(13-29-21)19-8-6-17(7-9-19)10-11-22(23,14-25)15-30-31(26,27)28/h2-9,13,25H,10-12,14-15,23H2,1H3,(H2,26,27,28).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 446.44 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).