(2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid

C10H13NO2Se — CID 10777570

IUPAC(2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid
SMILESCc1ccc([Se]C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C10H13NO2Se/c1-7-2-4-8(5-3-7)14-6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyPBHMBFKSONWVHV-SECBINFHSA-N
MW258.18 g/mol
LogP0.15
Rot. Bonds4

About (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid

(2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid (PubChem CID 10777570) has the molecular formula C10H13NO2Se and a molecular weight of 258.18 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid
PubChem CID10777570
Molecular FormulaC10H13NO2Se
Molecular Weight258.18 g/mol
Exact Mass259.01
IUPAC Name(2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid
SMILESCc1ccc([Se]C[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C10H13NO2Se/c1-7-2-4-8(5-3-7)14-6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyPBHMBFKSONWVHV-SECBINFHSA-N
XLogP0.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid (CID 10777570) is (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid is Cc1ccc([Se]C[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid?
The InChIKey is PBHMBFKSONWVHV-SECBINFHSA-N. The full InChI is InChI=1S/C10H13NO2Se/c1-7-2-4-8(5-3-7)14-6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid?
(2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid has a molecular weight of 258.18 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-methylphenyl)selanylpropanoic acid is sourced from PubChem (CID 10777570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).