[(5-amino-5-oxopentanoyl)-methylamino] benzoate

C13H16N2O4 — CID 122661865

IUPAC[(5-amino-5-oxopentanoyl)-methylamino] benzoate
SMILESCN(OC(=O)c1ccccc1)C(=O)CCCC(N)=O
InChIInChI=1S/C13H16N2O4/c1-15(12(17)9-5-8-11(14)16)19-13(18)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,14,16)
InChIKeyWSEACLGAMUYWRR-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.87
Rot. Bonds5

About [(5-amino-5-oxopentanoyl)-methylamino] benzoate

[(5-amino-5-oxopentanoyl)-methylamino] benzoate (PubChem CID 122661865) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(5-amino-5-oxopentanoyl)-methylamino] benzoate.

Molecular Properties

Compound Name[(5-amino-5-oxopentanoyl)-methylamino] benzoate
PubChem CID122661865
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(5-amino-5-oxopentanoyl)-methylamino] benzoate
SMILESCN(OC(=O)c1ccccc1)C(=O)CCCC(N)=O
InChIInChI=1S/C13H16N2O4/c1-15(12(17)9-5-8-11(14)16)19-13(18)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,14,16)
InChIKeyWSEACLGAMUYWRR-UHFFFAOYSA-N
XLogP0.87
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-phenylpentanamide
CID 3787245
butanamide;methyl benzoate
CID 174540365
[methyl(propyl)amino] benzoate
CID 87875558
CID 158970570
CID 158970570
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167
N',N'-diphenyldodecanediamide
CID 70400318
[ethoxycarbonyl(propyl)amino] benzoate
CID 91465918
5-[benzoyloxy(cyclohexyl)amino]-5-oxopentanoic acid
CID 122661796
N-(2-amino-2-oxoethyl)-N-methyl-3-oxo-3-phenylpropanamide
CID 110476049
methyl benzoate;pentane
CID 142510193
ethyl benzoate;toluene
CID 23150750
chloroethane;ethyl benzoate
CID 91175503

Frequently Asked Questions

What is the IUPAC name of [(5-amino-5-oxopentanoyl)-methylamino] benzoate?
The IUPAC name of [(5-amino-5-oxopentanoyl)-methylamino] benzoate (CID 122661865) is [(5-amino-5-oxopentanoyl)-methylamino] benzoate.
What is the SMILES notation for [(5-amino-5-oxopentanoyl)-methylamino] benzoate?
The canonical SMILES for [(5-amino-5-oxopentanoyl)-methylamino] benzoate is CN(OC(=O)c1ccccc1)C(=O)CCCC(N)=O.
What is the InChIKey of [(5-amino-5-oxopentanoyl)-methylamino] benzoate?
The InChIKey is WSEACLGAMUYWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-15(12(17)9-5-8-11(14)16)19-13(18)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H2,14,16).
What are the key properties of [(5-amino-5-oxopentanoyl)-methylamino] benzoate?
[(5-amino-5-oxopentanoyl)-methylamino] benzoate has a molecular weight of 264.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-amino-5-oxopentanoyl)-methylamino] benzoate is sourced from PubChem (CID 122661865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).