[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate

C21H30NO6P — CID 59655591

IUPAC[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate
SMILESCOc1ccc(CCCOc2ccc(CC[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C21H30NO6P/c1-21(22,16-28-29(23,24)25)14-13-18-7-11-20(12-8-18)27-15-3-4-17-5-9-19(26-2)10-6-17/h5-12H,3-4,13-16,22H2,1-2H3,(H2,23,24,25)/t21-/m1/s1
InChIKeyFNGOKCZSEIWLEE-OAQYLSRUSA-N
MW423.45 g/mol
LogP3.47
Rot. Bonds12

About [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate

[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate (PubChem CID 59655591) has the molecular formula C21H30NO6P and a molecular weight of 423.45 g/mol. Its IUPAC name is [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate
PubChem CID59655591
Molecular FormulaC21H30NO6P
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate
SMILESCOc1ccc(CCCOc2ccc(CC[C@@](C)(N)COP(=O)(O)O)cc2)cc1
InChIInChI=1S/C21H30NO6P/c1-21(22,16-28-29(23,24)25)14-13-18-7-11-20(12-8-18)27-15-3-4-17-5-9-19(26-2)10-6-17/h5-12H,3-4,13-16,22H2,1-2H3,(H2,23,24,25)/t21-/m1/s1
InChIKeyFNGOKCZSEIWLEE-OAQYLSRUSA-N
XLogP3.47
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
[2-amino-4-[5-[5-(4-ethoxyphenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031434
[2-amino-2-[2-(4-heptoxyphenyl)ethyl]-5-hydroxypentyl] dihydrogen phosphate
CID 23249406
[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448057
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969
[3-[4-[3-(4-methoxyphenyl)propoxy]phenyl]cyclopentyl]methyl dihydrogen phosphate
CID 143710411
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(4-methoxyphenyl)butan-1-one
CID 11152514
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
[2-amino-4-[5-[5-(4-fluorophenyl)pentanoyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10003519
[2-amino-4-[1-ethyl-5-(4-phenylbutanoyl)pyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 10173336
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate (CID 59655591) is [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate is COc1ccc(CCCOc2ccc(CC[C@@](C)(N)COP(=O)(O)O)cc2)cc1.
What is the InChIKey of [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate?
The InChIKey is FNGOKCZSEIWLEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30NO6P/c1-21(22,16-28-29(23,24)25)14-13-18-7-11-20(12-8-18)27-15-3-4-17-5-9-19(26-2)10-6-17/h5-12H,3-4,13-16,22H2,1-2H3,(H2,23,24,25)/t21-/m1/s1.
What are the key properties of [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate?
[(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate has a molecular weight of 423.45 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutyl] dihydrogen phosphate is sourced from PubChem (CID 59655591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).