2-acetamido-3-benzylselanyl-3-methylbutanoic acid

C14H19NO3Se — CID 4067603

IUPAC2-acetamido-3-benzylselanyl-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)[Se]Cc1ccccc1
InChIInChI=1S/C14H19NO3Se/c1-10(16)15-12(13(17)18)14(2,3)19-9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWIFSWWLGYQQCFU-UHFFFAOYSA-N
MW328.27 g/mol
LogP1.68
Rot. Bonds6

About 2-acetamido-3-benzylselanyl-3-methylbutanoic acid

2-acetamido-3-benzylselanyl-3-methylbutanoic acid (PubChem CID 4067603) has the molecular formula C14H19NO3Se and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-acetamido-3-benzylselanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-3-benzylselanyl-3-methylbutanoic acid
PubChem CID4067603
Molecular FormulaC14H19NO3Se
Molecular Weight328.27 g/mol
Exact Mass329.05
IUPAC Name2-acetamido-3-benzylselanyl-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)(C)[Se]Cc1ccccc1
InChIInChI=1S/C14H19NO3Se/c1-10(16)15-12(13(17)18)14(2,3)19-9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWIFSWWLGYQQCFU-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-phenylalanine
CID 74839
Phenylpropionylglycine
CID 152323
Afalanine
CID 2000
Leu-phe
CID 6992310
L-Phenylalanyl-L-alanine
CID 5488196
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
N-oleoyl phenylalanine
CID 52922059
Phe-Val
CID 7359122
L-alanyl-L-phenylalanine
CID 96814
N-Acetyl-4-fluorophenylalanine
CID 2733295
N-(2-Phenylacetyl)alanine
CID 564251

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-benzylselanyl-3-methylbutanoic acid?
The IUPAC name of 2-acetamido-3-benzylselanyl-3-methylbutanoic acid (CID 4067603) is 2-acetamido-3-benzylselanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-acetamido-3-benzylselanyl-3-methylbutanoic acid?
The canonical SMILES for 2-acetamido-3-benzylselanyl-3-methylbutanoic acid is CC(=O)NC(C(=O)O)C(C)(C)[Se]Cc1ccccc1.
What is the InChIKey of 2-acetamido-3-benzylselanyl-3-methylbutanoic acid?
The InChIKey is WIFSWWLGYQQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3Se/c1-10(16)15-12(13(17)18)14(2,3)19-9-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-benzylselanyl-3-methylbutanoic acid?
2-acetamido-3-benzylselanyl-3-methylbutanoic acid has a molecular weight of 328.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-benzylselanyl-3-methylbutanoic acid is sourced from PubChem (CID 4067603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).