methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate

C13H19N4O4P — CID 11301815

IUPACmethyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate
SMILESCCOP(=O)(NC(C)C(=O)OC)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H19N4O4P/c1-4-21-22(19,16-10(2)13(18)20-3)12(15-17-14)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,16,19)
InChIKeyGYUWGQKPNLFBDB-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.38
Rot. Bonds8

About methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate

methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate (PubChem CID 11301815) has the molecular formula C13H19N4O4P and a molecular weight of 326.29 g/mol. Its IUPAC name is methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate
PubChem CID11301815
Molecular FormulaC13H19N4O4P
Molecular Weight326.29 g/mol
Exact Mass326.11
IUPAC Namemethyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate
SMILESCCOP(=O)(NC(C)C(=O)OC)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H19N4O4P/c1-4-21-22(19,16-10(2)13(18)20-3)12(15-17-14)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,16,19)
InChIKeyGYUWGQKPNLFBDB-UHFFFAOYSA-N
XLogP3.38
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate (CID 11301815) is methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate is CCOP(=O)(NC(C)C(=O)OC)C(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate?
The InChIKey is GYUWGQKPNLFBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O4P/c1-4-21-22(19,16-10(2)13(18)20-3)12(15-17-14)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate?
methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate has a molecular weight of 326.29 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[azido(phenyl)methyl]-ethoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 11301815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).