2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid

C16H22FN3O4 — CID 10042800

IUPAC2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(N)CCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O4/c1-20(10-14(21)22)16(24)13(18)4-2-3-9-19-15(23)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10,18H2,1H3,(H,19,23)(H,21,22)
InChIKeyBFXPXNQLLQLUTG-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.60
Rot. Bonds9

About 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid

2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid (PubChem CID 10042800) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid
PubChem CID10042800
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Name2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(N)CCCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O4/c1-20(10-14(21)22)16(24)13(18)4-2-3-9-19-15(23)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10,18H2,1H3,(H,19,23)(H,21,22)
InChIKeyBFXPXNQLLQLUTG-UHFFFAOYSA-N
XLogP0.60
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic 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 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid (CID 10042800) is 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C(N)CCCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid?
The InChIKey is BFXPXNQLLQLUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-20(10-14(21)22)16(24)13(18)4-2-3-9-19-15(23)11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10,18H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid?
2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid has a molecular weight of 339.37 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid is sourced from PubChem (CID 10042800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).