6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid

C16H21FN2O4 — CID 135189140

IUPAC6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid
SMILESCC(F)C(=O)Nc1ccc(C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C16H21FN2O4/c1-11(17)15(22)19-13-8-6-12(7-9-13)16(23)18-10-4-2-3-5-14(20)21/h6-9,11H,2-5,10H2,1H3,(H,18,23)(H,19,22)(H,20,21)
InChIKeyVEEQCJOXUIUQCB-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.36
Rot. Bonds9

About 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid

6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid (PubChem CID 135189140) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid
PubChem CID135189140
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid
SMILESCC(F)C(=O)Nc1ccc(C(=O)NCCCCCC(=O)O)cc1
InChIInChI=1S/C16H21FN2O4/c1-11(17)15(22)19-13-8-6-12(7-9-13)16(23)18-10-4-2-3-5-14(20)21/h6-9,11H,2-5,10H2,1H3,(H,18,23)(H,19,22)(H,20,21)
InChIKeyVEEQCJOXUIUQCB-UHFFFAOYSA-N
XLogP2.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid (CID 135189140) is 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid is CC(F)C(=O)Nc1ccc(C(=O)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid?
The InChIKey is VEEQCJOXUIUQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-11(17)15(22)19-13-8-6-12(7-9-13)16(23)18-10-4-2-3-5-14(20)21/h6-9,11H,2-5,10H2,1H3,(H,18,23)(H,19,22)(H,20,21).
What are the key properties of 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid?
6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid has a molecular weight of 324.35 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluoropropanoylamino)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 135189140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).