[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate

C24H34NO6P — CID 118707197

IUPAC[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
SMILESCCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)COP(=O)(O)O
InChIInChI=1S/C24H34NO6P/c1-4-20-14-21(23(26)7-5-6-19-10-8-18(2)9-11-19)12-13-22(20)15-30-16-24(3,25)17-31-32(27,28)29/h8-14H,4-7,15-17,25H2,1-3H3,(H2,27,28,29)/t24-/m1/s1
InChIKeyQRJUVXJBZLYAMH-XMMPIXPASA-N
MW463.51 g/mol
LogP4.11
Rot. Bonds13

About [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate

[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate (PubChem CID 118707197) has the molecular formula C24H34NO6P and a molecular weight of 463.51 g/mol. Its IUPAC name is [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
PubChem CID118707197
Molecular FormulaC24H34NO6P
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Name[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
SMILESCCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)COP(=O)(O)O
InChIInChI=1S/C24H34NO6P/c1-4-20-14-21(23(26)7-5-6-19-10-8-18(2)9-11-19)12-13-22(20)15-30-16-24(3,25)17-31-32(27,28)29/h8-14H,4-7,15-17,25H2,1-3H3,(H2,27,28,29)/t24-/m1/s1
InChIKeyQRJUVXJBZLYAMH-XMMPIXPASA-N
XLogP4.11
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707200
[(2R)-2-amino-2-methyl-3-[[4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707012
[(2R)-2-amino-2-methyl-3-[[2-methyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707193
[(2R)-2-amino-2-methyl-3-[[3-methyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]propyl] dihydrogen phosphate
CID 118707194
[(2R)-2-amino-3-[[2-fluoro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707195
[(2R)-2-amino-3-[[2-chloro-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707196
[(2R)-2-amino-3-[[2,6-dimethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707198
[(2R)-2-amino-3-[[2,5-dimethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate
CID 118707199
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-methylphenyl]-4-(4-methylphenyl)butan-1-one;hydrochloride
CID 118707201
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-3-ethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
CID 118707203
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]-2,5-dimethylphenyl]-4-(4-methylphenyl)butan-1-one;oxalic acid
CID 118707204
1-[4-[[(2S)-2-amino-3-hydroxy-2-methylpropoxy]methyl]phenyl]-4-(4-methylphenyl)butan-1-one
CID 11291218

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate (CID 118707197) is [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate is CCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
The InChIKey is QRJUVXJBZLYAMH-XMMPIXPASA-N. The full InChI is InChI=1S/C24H34NO6P/c1-4-20-14-21(23(26)7-5-6-19-10-8-18(2)9-11-19)12-13-22(20)15-30-16-24(3,25)17-31-32(27,28)29/h8-14H,4-7,15-17,25H2,1-3H3,(H2,27,28,29)/t24-/m1/s1.
What are the key properties of [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate?
[(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate has a molecular weight of 463.51 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-[[2-ethyl-4-[4-(4-methylphenyl)butanoyl]phenyl]methoxy]-2-methylpropyl] dihydrogen phosphate is sourced from PubChem (CID 118707197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).