[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium

C11H17N3O6P+ — CID 102030186

IUPAC[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium
SMILESNC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C[NH3+]
InChIInChI=1S/C11H16N3O6P/c12-6-10(15)14-9(11(13)16)5-7-1-3-8(4-2-7)20-21(17,18)19/h1-4,9H,5-6,12H2,(H2,13,16)(H,14,15)(H2,17,18,19)/p+1
InChIKeyKGTKUXLMBMVGCB-UHFFFAOYSA-O
MW318.25 g/mol
LogP-2.09
Rot. Bonds7

About [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium

[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium (PubChem CID 102030186) has the molecular formula C11H17N3O6P+ and a molecular weight of 318.25 g/mol. Its IUPAC name is [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium
PubChem CID102030186
Molecular FormulaC11H17N3O6P+
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium
SMILESNC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C[NH3+]
InChIInChI=1S/C11H16N3O6P/c12-6-10(15)14-9(11(13)16)5-7-1-3-8(4-2-7)20-21(17,18)19/h1-4,9H,5-6,12H2,(H2,13,16)(H,14,15)(H2,17,18,19)/p+1
InChIKeyKGTKUXLMBMVGCB-UHFFFAOYSA-O
XLogP-2.09
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 5-2.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate
CID 10741438
(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-[3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] hydrogen phosphate
CID 170568944
[4-(2,3-diamino-3-oxopropyl)phenyl] hydrogen phosphate
CID 59010907
[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
(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
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634

Frequently Asked Questions

What is the IUPAC name of [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium?
The IUPAC name of [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium (CID 102030186) is [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium is NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)C[NH3+].
What is the InChIKey of [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium?
The InChIKey is KGTKUXLMBMVGCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N3O6P/c12-6-10(15)14-9(11(13)16)5-7-1-3-8(4-2-7)20-21(17,18)19/h1-4,9H,5-6,12H2,(H2,13,16)(H,14,15)(H2,17,18,19)/p+1.
What are the key properties of [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium?
[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium has a molecular weight of 318.25 g/mol, XLogP of -2.09, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 102030186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).