2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid

C20H24NO7P — CID 90804572

IUPAC2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid
SMILESCOP(=O)(CCC(C(=O)O)N(C=O)OCc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C20H24NO7P/c1-16-8-10-18(11-9-16)28-29(25,26-2)13-12-19(20(23)24)21(15-22)27-14-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,23,24)
InChIKeyUEWBJAQKQFYGLE-UHFFFAOYSA-N
MW421.39 g/mol
LogP3.65
Rot. Bonds12

About 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid

2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid (PubChem CID 90804572) has the molecular formula C20H24NO7P and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid
PubChem CID90804572
Molecular FormulaC20H24NO7P
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Name2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid
SMILESCOP(=O)(CCC(C(=O)O)N(C=O)OCc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C20H24NO7P/c1-16-8-10-18(11-9-16)28-29(25,26-2)13-12-19(20(23)24)21(15-22)27-14-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,23,24)
InChIKeyUEWBJAQKQFYGLE-UHFFFAOYSA-N
XLogP3.65
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid?
The IUPAC name of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid (CID 90804572) is 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid.
What is the SMILES notation for 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid?
The canonical SMILES for 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid is COP(=O)(CCC(C(=O)O)N(C=O)OCc1ccccc1)Oc1ccc(C)cc1.
What is the InChIKey of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid?
The InChIKey is UEWBJAQKQFYGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO7P/c1-16-8-10-18(11-9-16)28-29(25,26-2)13-12-19(20(23)24)21(15-22)27-14-17-6-4-3-5-7-17/h3-11,15,19H,12-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid?
2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid has a molecular weight of 421.39 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(phenylmethoxy)amino]-4-[methoxy-(4-methylphenoxy)phosphoryl]butanoic acid is sourced from PubChem (CID 90804572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).