5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid

C12H17N2O6P — CID 174543644

IUPAC5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid
SMILESNCOP(=O)(Oc1ccccc1)C(N)C(=O)CCC(=O)O
InChIInChI=1S/C12H17N2O6P/c13-8-19-21(18,20-9-4-2-1-3-5-9)12(14)10(15)6-7-11(16)17/h1-5,12H,6-8,13-14H2,(H,16,17)
InChIKeyUQCFESSJDMAYGE-UHFFFAOYSA-N
MW316.25 g/mol
LogP0.91
Rot. Bonds9

About 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid

5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid (PubChem CID 174543644) has the molecular formula C12H17N2O6P and a molecular weight of 316.25 g/mol. Its IUPAC name is 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid
PubChem CID174543644
Molecular FormulaC12H17N2O6P
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC Name5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid
SMILESNCOP(=O)(Oc1ccccc1)C(N)C(=O)CCC(=O)O
InChIInChI=1S/C12H17N2O6P/c13-8-19-21(18,20-9-4-2-1-3-5-9)12(14)10(15)6-7-11(16)17/h1-5,12H,6-8,13-14H2,(H,16,17)
InChIKeyUQCFESSJDMAYGE-UHFFFAOYSA-N
XLogP0.91
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid?
The IUPAC name of 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid (CID 174543644) is 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid.
What is the SMILES notation for 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid?
The canonical SMILES for 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid is NCOP(=O)(Oc1ccccc1)C(N)C(=O)CCC(=O)O.
What is the InChIKey of 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid?
The InChIKey is UQCFESSJDMAYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O6P/c13-8-19-21(18,20-9-4-2-1-3-5-9)12(14)10(15)6-7-11(16)17/h1-5,12H,6-8,13-14H2,(H,16,17).
What are the key properties of 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid?
5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid has a molecular weight of 316.25 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[aminomethoxy(phenoxy)phosphoryl]-4-oxopentanoic acid is sourced from PubChem (CID 174543644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).