2-carbamoyl-2-phenylbutanoic acid

C11H13NO3 — CID 561063

IUPAC2-carbamoyl-2-phenylbutanoic acid
SMILESCCC(C(N)=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13)(H,14,15)
InChIKeyVBLYKYBVKHZJFL-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.90
Rot. Bonds4

About 2-carbamoyl-2-phenylbutanoic acid

2-carbamoyl-2-phenylbutanoic acid (PubChem CID 561063) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-carbamoyl-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-carbamoyl-2-phenylbutanoic acid
PubChem CID561063
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-carbamoyl-2-phenylbutanoic acid
SMILESCCC(C(N)=O)(C(=O)O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13)(H,14,15)
InChIKeyVBLYKYBVKHZJFL-UHFFFAOYSA-N
XLogP0.90
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-2-phenylbutanoic acid?
The IUPAC name of 2-carbamoyl-2-phenylbutanoic acid (CID 561063) is 2-carbamoyl-2-phenylbutanoic acid.
What is the SMILES notation for 2-carbamoyl-2-phenylbutanoic acid?
The canonical SMILES for 2-carbamoyl-2-phenylbutanoic acid is CCC(C(N)=O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-carbamoyl-2-phenylbutanoic acid?
The InChIKey is VBLYKYBVKHZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-11(9(12)13,10(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 2-carbamoyl-2-phenylbutanoic acid?
2-carbamoyl-2-phenylbutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-2-phenylbutanoic acid is sourced from PubChem (CID 561063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).