7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid

C18H27NO3Se — CID 66563227

IUPAC7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid
SMILESNCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO3Se/c19-13-6-2-5-11-16(18(21)22)14-23-17(20)12-7-10-15-8-3-1-4-9-15/h1,3-4,8-9,16H,2,5-7,10-14,19H2,(H,21,22)
InChIKeyKMMJFXKNWGNVOX-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.88
Rot. Bonds13

About 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid

7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid (PubChem CID 66563227) has the molecular formula C18H27NO3Se and a molecular weight of 384.38 g/mol. Its IUPAC name is 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid.

Molecular Properties

Compound Name7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid
PubChem CID66563227
Molecular FormulaC18H27NO3Se
Molecular Weight384.38 g/mol
Exact Mass385.12
IUPAC Name7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid
SMILESNCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO3Se/c19-13-6-2-5-11-16(18(21)22)14-23-17(20)12-7-10-15-8-3-1-4-9-15/h1,3-4,8-9,16H,2,5-7,10-14,19H2,(H,21,22)
InChIKeyKMMJFXKNWGNVOX-UHFFFAOYSA-N
XLogP2.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.88
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'}

Analyze 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid?
The IUPAC name of 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid (CID 66563227) is 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid.
What is the SMILES notation for 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid?
The canonical SMILES for 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid is NCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O.
What is the InChIKey of 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid?
The InChIKey is KMMJFXKNWGNVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3Se/c19-13-6-2-5-11-16(18(21)22)14-23-17(20)12-7-10-15-8-3-1-4-9-15/h1,3-4,8-9,16H,2,5-7,10-14,19H2,(H,21,22).
What are the key properties of 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid?
7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid has a molecular weight of 384.38 g/mol, XLogP of 2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(4-phenylbutanoylselanylmethyl)heptanoic acid is sourced from PubChem (CID 66563227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).