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'}

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Related Compounds

(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid
CID 177135902
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
N-[6-amino-5-(hydroxyamino)-6-oxohexyl]-4-fluorobenzamide
CID 89197972
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
4-fluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862038
4-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317186
N-[(5R)-5-acetamidohexyl]-4-(18F)fluoro(18F)benzamide;N-ethyl-4-(18F)fluoro(18F)benzamide
CID 160565392
N-[3-[[benzyl(methyl)carbamoyl]amino]propyl]-4-fluorobenzamide
CID 56787694
2-[4-[(4-fluorobenzoyl)amino]butanoyl-methylamino]propanoic acid
CID 119209675
(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
CID 102361708

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).