[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).