5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid

C14H16N2O6 — CID 89168190

IUPAC5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(OC(=O)CCC(NC=O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O6/c1-9(18)16-10-2-4-11(5-3-10)22-13(19)7-6-12(14(20)21)15-8-17/h2-5,8,12H,6-7H2,1H3,(H,15,17)(H,16,18)(H,20,21)
InChIKeyIBCTXRMZEHMZOF-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.53
Rot. Bonds8

About 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid

5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid (PubChem CID 89168190) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid
PubChem CID89168190
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid
SMILESCC(=O)Nc1ccc(OC(=O)CCC(NC=O)C(=O)O)cc1
InChIInChI=1S/C14H16N2O6/c1-9(18)16-10-2-4-11(5-3-10)22-13(19)7-6-12(14(20)21)15-8-17/h2-5,8,12H,6-7H2,1H3,(H,15,17)(H,16,18)(H,20,21)
InChIKeyIBCTXRMZEHMZOF-UHFFFAOYSA-N
XLogP0.53
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diphenyl (2S)-2-formamidopentanedioate
CID 174477381
bis(4-acetamidophenyl) propanedioate
CID 58435595
5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59903928
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
CID 10265651
(4-acetamidophenyl) 3-phenylmethoxypropanoate
CID 60546332
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
(4-acetamidophenyl) 3-piperidin-1-ylpropanoate;hydrochloride
CID 56680027
(4-acetamidophenyl) 2-(4-chlorophenyl)acetate
CID 4938737
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
(4-acetamidophenyl) 3-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 137492102
(4-acetamidophenyl) 2-cyclohexylacetate
CID 51152581

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid?
The IUPAC name of 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid (CID 89168190) is 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid?
The canonical SMILES for 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid is CC(=O)Nc1ccc(OC(=O)CCC(NC=O)C(=O)O)cc1.
What is the InChIKey of 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid?
The InChIKey is IBCTXRMZEHMZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-9(18)16-10-2-4-11(5-3-10)22-13(19)7-6-12(14(20)21)15-8-17/h2-5,8,12H,6-7H2,1H3,(H,15,17)(H,16,18)(H,20,21).
What are the key properties of 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid?
5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid has a molecular weight of 308.29 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetamidophenoxy)-2-formamido-5-oxopentanoic acid is sourced from PubChem (CID 89168190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).