(2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H23NO4Se — CID 102528241

IUPAC(2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4Se/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBYCRDJVKMSGEAK-ZDUSSCGKSA-N
MW372.32 g/mol
LogP2.60
Rot. Bonds6

About (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 102528241) has the molecular formula C16H23NO4Se and a molecular weight of 372.32 g/mol. Its IUPAC name is (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID102528241
Molecular FormulaC16H23NO4Se
Molecular Weight372.32 g/mol
Exact Mass373.08
IUPAC Name(2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4Se/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBYCRDJVKMSGEAK-ZDUSSCGKSA-N
XLogP2.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 102528241) is (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(C[Se]C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is BYCRDJVKMSGEAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4Se/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 372.32 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-methylphenyl)methylselanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 102528241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).