7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid

C17H25NO3Se — CID 66563229

IUPAC7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid
SMILESNCCCCCC(C[Se]C(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3Se/c18-12-6-2-5-9-15(17(20)21)13-22-16(19)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13,18H2,(H,20,21)
InChIKeyJNRHODQLZKDDMA-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.49
Rot. Bonds12

About 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid

7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid (PubChem CID 66563229) has the molecular formula C17H25NO3Se and a molecular weight of 370.35 g/mol. Its IUPAC name is 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid.

Molecular Properties

Compound Name7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid
PubChem CID66563229
Molecular FormulaC17H25NO3Se
Molecular Weight370.35 g/mol
Exact Mass371.10
IUPAC Name7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid
SMILESNCCCCCC(C[Se]C(=O)CCc1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO3Se/c18-12-6-2-5-9-15(17(20)21)13-22-16(19)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13,18H2,(H,20,21)
InChIKeyJNRHODQLZKDDMA-UHFFFAOYSA-N
XLogP2.49
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid?
The IUPAC name of 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid (CID 66563229) is 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid.
What is the SMILES notation for 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid?
The canonical SMILES for 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid is NCCCCCC(C[Se]C(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid?
The InChIKey is JNRHODQLZKDDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3Se/c18-12-6-2-5-9-15(17(20)21)13-22-16(19)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13,18H2,(H,20,21).
What are the key properties of 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid?
7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid has a molecular weight of 370.35 g/mol, XLogP of 2.49, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(3-phenylpropanoylselanylmethyl)heptanoic acid is sourced from PubChem (CID 66563229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).