[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate

C10H14NO5P — CID 58672481

IUPAC[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
SMILESCC(Cc1ccc(OP(=O)(O)O)cc1)C(N)=O
InChIInChI=1S/C10H14NO5P/c1-7(10(11)12)6-8-2-4-9(5-3-8)16-17(13,14)15/h2-5,7H,6H2,1H3,(H2,11,12)(H2,13,14,15)
InChIKeyUNEDNBHRJSEXMS-UHFFFAOYSA-N
MW259.20 g/mol
LogP0.82
Rot. Bonds5

About [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate

[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate (PubChem CID 58672481) has the molecular formula C10H14NO5P and a molecular weight of 259.20 g/mol. Its IUPAC name is [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
PubChem CID58672481
Molecular FormulaC10H14NO5P
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
SMILESCC(Cc1ccc(OP(=O)(O)O)cc1)C(N)=O
InChIInChI=1S/C10H14NO5P/c1-7(10(11)12)6-8-2-4-9(5-3-8)16-17(13,14)15/h2-5,7H,6H2,1H3,(H2,11,12)(H2,13,14,15)
InChIKeyUNEDNBHRJSEXMS-UHFFFAOYSA-N
XLogP0.82
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 102030186
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
CID 59010907
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen
CID 159637642
[4-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 89399427
[4-(1-hydroxyethyl)phenyl] dihydrogen phosphate
CID 141313491
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 134826569
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151
(4-but-2-enylphenyl) dihydrogen phosphate
CID 154126287
2-aminoacetamide;(4-methylphenyl) dihydrogen phosphate
CID 165116957
[4-[(2R)-2-(hexadecanoylamino)propyl]phenyl] dihydrogen phosphate
CID 70644711

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate?
The IUPAC name of [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate (CID 58672481) is [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate is CC(Cc1ccc(OP(=O)(O)O)cc1)C(N)=O.
What is the InChIKey of [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate?
The InChIKey is UNEDNBHRJSEXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5P/c1-7(10(11)12)6-8-2-4-9(5-3-8)16-17(13,14)15/h2-5,7H,6H2,1H3,(H2,11,12)(H2,13,14,15).
What are the key properties of [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate?
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate has a molecular weight of 259.20 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 58672481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).