[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate

C17H21N2O7P — CID 156647221

IUPAC[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
SMILESNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H21N2O7P/c18-14(17(22)19-8-7-11-1-4-13(20)5-2-11)9-12-3-6-16(15(21)10-12)26-27(23,24)25/h1-6,10,14,20-21H,7-9,18H2,(H,19,22)(H2,23,24,25)
InChIKeyITUBJXNPRLFUDQ-UHFFFAOYSA-N
MW396.34 g/mol
LogP0.80
Rot. Bonds8

About [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate

[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate (PubChem CID 156647221) has the molecular formula C17H21N2O7P and a molecular weight of 396.34 g/mol. Its IUPAC name is [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
PubChem CID156647221
Molecular FormulaC17H21N2O7P
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
SMILESNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H21N2O7P/c18-14(17(22)19-8-7-11-1-4-13(20)5-2-11)9-12-3-6-16(15(21)10-12)26-27(23,24)25/h1-6,10,14,20-21H,7-9,18H2,(H,19,22)(H2,23,24,25)
InChIKeyITUBJXNPRLFUDQ-UHFFFAOYSA-N
XLogP0.80
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.34
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-amino-3-[4-(diaminomethylideneamino)butylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647207
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 68795830
2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 165117035
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
2-amino-3-(4-hydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 76947546
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-sulfamoylethyl)propanamide
CID 61154717
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2R)-2-amino-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 79013339
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate (CID 156647221) is [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate is NC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate?
The InChIKey is ITUBJXNPRLFUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O7P/c18-14(17(22)19-8-7-11-1-4-13(20)5-2-11)9-12-3-6-16(15(21)10-12)26-27(23,24)25/h1-6,10,14,20-21H,7-9,18H2,(H,19,22)(H2,23,24,25).
What are the key properties of [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate?
[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 396.34 g/mol, XLogP of 0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 156647221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).