ethyl 3-[amino(benzoyl)amino]propanoate

C12H16N2O3 — CID 67653591

IUPACethyl 3-[amino(benzoyl)amino]propanoate
SMILESCCOC(=O)CCN(N)C(=O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-2-17-11(15)8-9-14(13)12(16)10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3
InChIKeyXFIUIVXFDAZVFO-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.96
Rot. Bonds5

About ethyl 3-[amino(benzoyl)amino]propanoate

ethyl 3-[amino(benzoyl)amino]propanoate (PubChem CID 67653591) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 3-[amino(benzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[amino(benzoyl)amino]propanoate
PubChem CID67653591
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Nameethyl 3-[amino(benzoyl)amino]propanoate
SMILESCCOC(=O)CCN(N)C(=O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-2-17-11(15)8-9-14(13)12(16)10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3
InChIKeyXFIUIVXFDAZVFO-UHFFFAOYSA-N
XLogP0.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Hippurate
CID 226558
N',N'-dibutylbenzohydrazide
CID 1721008
3-(1,4-Dioxo-3,4-dihydro-1H-phthalazin-2-yl)-propionic acid isobutyl ester
CID 647169
1,1-Dimethyl-2-phenylcarboxamidopropanoic anhydride
CID 44354934
butyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 652550
N'-benzoyl-N'-butylbenzohydrazide
CID 15617820
N'-benzoyl-N'-(2-methylpropyl)benzohydrazide
CID 20075177
Ethyl 1-benzoylpiperidine-4-carboxylate
CID 735824
Benzoic acid, 1-(3-amino-3-oxopropyl)-2,2-dimethylhydrazide
CID 3024657
Benzoic acid, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670212
Methyl 3-(1-benzoyl-2,2-dimethylhydrazinyl)-2-methylpropanoate
CID 13670218
Benzoic acid, 2-fluoro-, 1-(3-methoxy-2-methyl-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670219

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[amino(benzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[amino(benzoyl)amino]propanoate (CID 67653591) is ethyl 3-[amino(benzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[amino(benzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[amino(benzoyl)amino]propanoate is CCOC(=O)CCN(N)C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[amino(benzoyl)amino]propanoate?
The InChIKey is XFIUIVXFDAZVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-17-11(15)8-9-14(13)12(16)10-6-4-3-5-7-10/h3-7H,2,8-9,13H2,1H3.
What are the key properties of ethyl 3-[amino(benzoyl)amino]propanoate?
ethyl 3-[amino(benzoyl)amino]propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[amino(benzoyl)amino]propanoate is sourced from PubChem (CID 67653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).