[amino(benzoyl)carbamoyl] propanoate

C11H12N2O4 — CID 174998704

IUPAC[amino(benzoyl)carbamoyl] propanoate
SMILESCCC(=O)OC(=O)N(N)C(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4/c1-2-9(14)17-11(16)13(12)10(15)8-6-4-3-5-7-8/h3-7H,2,12H2,1H3
InChIKeyXBXNTHFMYNBBCO-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.08
Rot. Bonds2

About [amino(benzoyl)carbamoyl] propanoate

[amino(benzoyl)carbamoyl] propanoate (PubChem CID 174998704) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is [amino(benzoyl)carbamoyl] propanoate.

Molecular Properties

Compound Name[amino(benzoyl)carbamoyl] propanoate
PubChem CID174998704
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name[amino(benzoyl)carbamoyl] propanoate
SMILESCCC(=O)OC(=O)N(N)C(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4/c1-2-9(14)17-11(16)13(12)10(15)8-6-4-3-5-7-8/h3-7H,2,12H2,1H3
InChIKeyXBXNTHFMYNBBCO-UHFFFAOYSA-N
XLogP1.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [amino(benzoyl)carbamoyl] propanoate?
The IUPAC name of [amino(benzoyl)carbamoyl] propanoate (CID 174998704) is [amino(benzoyl)carbamoyl] propanoate.
What is the SMILES notation for [amino(benzoyl)carbamoyl] propanoate?
The canonical SMILES for [amino(benzoyl)carbamoyl] propanoate is CCC(=O)OC(=O)N(N)C(=O)c1ccccc1.
What is the InChIKey of [amino(benzoyl)carbamoyl] propanoate?
The InChIKey is XBXNTHFMYNBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-9(14)17-11(16)13(12)10(15)8-6-4-3-5-7-8/h3-7H,2,12H2,1H3.
What are the key properties of [amino(benzoyl)carbamoyl] propanoate?
[amino(benzoyl)carbamoyl] propanoate has a molecular weight of 236.23 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(benzoyl)carbamoyl] propanoate is sourced from PubChem (CID 174998704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).