[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate

C16H21N4O6P — CID 51002670

IUPAC[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C16H21N4O6P/c1-11(21)20-15(16(22)18-7-6-13-9-17-10-19-13)8-12-2-4-14(5-3-12)26-27(23,24)25/h2-5,9-10,15H,6-8H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H2,23,24,25)/t15-/m0/s1
InChIKeyQECFNYFOPBOKRA-HNNXBMFYSA-N
MW396.34 g/mol
LogP0.29
Rot. Bonds9

About [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 51002670) has the molecular formula C16H21N4O6P and a molecular weight of 396.34 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID51002670
Molecular FormulaC16H21N4O6P
Molecular Weight396.34 g/mol
Exact Mass396.12
IUPAC Name[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C16H21N4O6P/c1-11(21)20-15(16(22)18-7-6-13-9-17-10-19-13)8-12-2-4-14(5-3-12)26-27(23,24)25/h2-5,9-10,15H,6-8H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H2,23,24,25)/t15-/m0/s1
InChIKeyQECFNYFOPBOKRA-HNNXBMFYSA-N
XLogP0.29
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 24768158
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 44629439
[4-[(2S)-2-acetamido-3-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]propyl]phenyl] dihydrogen phosphate
CID 51002669
[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate
CID 10741438
[4-[(2S)-2-acetamido-3-[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(pentylamino)propan-2-yl]amino]butan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 11800644
N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
CID 169450460
[4-(2-acetamidoethyl)phenyl] dihydrogen phosphate
CID 56630055
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S,3S)-3-methyl-1-oxo-1-(2-sulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid
CID 100973464
(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
CID 91796014
(3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-(2-azidoethoxy)ethylamino]-4-oxobutanoic acid;2-(1H-imidazol-5-yl)ethanol
CID 123894027

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 51002670) is [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is QECFNYFOPBOKRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N4O6P/c1-11(21)20-15(16(22)18-7-6-13-9-17-10-19-13)8-12-2-4-14(5-3-12)26-27(23,24)25/h2-5,9-10,15H,6-8H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H2,23,24,25)/t15-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 396.34 g/mol, XLogP of 0.29, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 51002670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).