[(2S)-2-amino-3-phenylpropanoyl] benzoate

C16H15NO3 — CID 11807727

IUPAC[(2S)-2-amino-3-phenylpropanoyl] benzoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C16H15NO3/c17-14(11-12-7-3-1-4-8-12)16(19)20-15(18)13-9-5-2-6-10-13/h1-10,14H,11,17H2/t14-/m0/s1
InChIKeyUWXJWIJLPHPKGH-AWEZNQCLSA-N
MW269.30 g/mol
LogP1.94
Rot. Bonds4

About [(2S)-2-amino-3-phenylpropanoyl] benzoate

[(2S)-2-amino-3-phenylpropanoyl] benzoate (PubChem CID 11807727) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropanoyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropanoyl] benzoate
PubChem CID11807727
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[(2S)-2-amino-3-phenylpropanoyl] benzoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C16H15NO3/c17-14(11-12-7-3-1-4-8-12)16(19)20-15(18)13-9-5-2-6-10-13/h1-10,14H,11,17H2/t14-/m0/s1
InChIKeyUWXJWIJLPHPKGH-AWEZNQCLSA-N
XLogP1.94
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2S)-2-amino-3-phenylpropanoyl] benzoate?
The IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] benzoate (CID 11807727) is [(2S)-2-amino-3-phenylpropanoyl] benzoate.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropanoyl] benzoate?
The canonical SMILES for [(2S)-2-amino-3-phenylpropanoyl] benzoate is N[C@@H](Cc1ccccc1)C(=O)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-amino-3-phenylpropanoyl] benzoate?
The InChIKey is UWXJWIJLPHPKGH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15NO3/c17-14(11-12-7-3-1-4-8-12)16(19)20-15(18)13-9-5-2-6-10-13/h1-10,14H,11,17H2/t14-/m0/s1.
What are the key properties of [(2S)-2-amino-3-phenylpropanoyl] benzoate?
[(2S)-2-amino-3-phenylpropanoyl] benzoate has a molecular weight of 269.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropanoyl] benzoate is sourced from PubChem (CID 11807727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).