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

C19H29N2O6P — CID 118716157

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
SMILESCCCCCc1nc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)co1
InChIInChI=1S/C19H29N2O6P/c1-2-3-4-5-18-21-17(12-26-18)16-8-6-15(7-9-16)10-11-19(20,13-22)14-27-28(23,24)25/h6-9,12,22H,2-5,10-11,13-14,20H2,1H3,(H2,23,24,25)
InChIKeyCVJJGQMJFYCFTK-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.81
Rot. Bonds12

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

[2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate (PubChem CID 118716157) has the molecular formula C19H29N2O6P and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
PubChem CID118716157
Molecular FormulaC19H29N2O6P
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate
SMILESCCCCCc1nc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)co1
InChIInChI=1S/C19H29N2O6P/c1-2-3-4-5-18-21-17(12-26-18)16-8-6-15(7-9-16)10-11-19(20,13-22)14-27-28(23,24)25/h6-9,12,22H,2-5,10-11,13-14,20H2,1H3,(H2,23,24,25)
InChIKeyCVJJGQMJFYCFTK-UHFFFAOYSA-N
XLogP2.81
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-2-[2-[4-[4-(2-ethyl-1,3-oxazol-4-yl)phenyl]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 71487023
[2-Amino-2-(hydroxymethyl)-4-[4-[2-(4-methylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716139
[2-Amino-2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716140
[2-Amino-4-[4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716141
[2-Amino-4-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716142
[2-Amino-2-(hydroxymethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716143
[2-Amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716145
[2-Amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716146
[2-Amino-2-(hydroxymethyl)-4-[4-[2-(4-propylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716147
[2-Amino-4-[4-[2-(4-cyanophenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 118716148
[2-Amino-2-(hydroxymethyl)-4-[4-[2-[(4-methylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716151
[2-Amino-2-(hydroxymethyl)-4-[4-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
CID 118716152

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate (CID 118716157) is [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate is CCCCCc1nc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)co1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
The InChIKey is CVJJGQMJFYCFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O6P/c1-2-3-4-5-18-21-17(12-26-18)16-8-6-15(7-9-16)10-11-19(20,13-22)14-27-28(23,24)25/h6-9,12,22H,2-5,10-11,13-14,20H2,1H3,(H2,23,24,25).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-(2-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate has a molecular weight of 412.42 g/mol, XLogP of 2.81, 12 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-pentyl-1,3-oxazol-4-yl)phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).