6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid

C14H20FN3O3 — CID 69109669

IUPAC6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)CNc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H20FN3O3/c15-10-4-6-11(7-5-10)17-9-13(19)18-12(14(20)21)3-1-2-8-16/h4-7,12,17H,1-3,8-9,16H2,(H,18,19)(H,20,21)
InChIKeyOMAWCOKKDMMNEI-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.94
Rot. Bonds9

About 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid

6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid (PubChem CID 69109669) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid
PubChem CID69109669
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)CNc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H20FN3O3/c15-10-4-6-11(7-5-10)17-9-13(19)18-12(14(20)21)3-1-2-8-16/h4-7,12,17H,1-3,8-9,16H2,(H,18,19)(H,20,21)
InChIKeyOMAWCOKKDMMNEI-UHFFFAOYSA-N
XLogP0.94
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[[2-(3-chloroanilino)acetyl]amino]hexanoic acid
CID 69230374
6-amino-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]hexanoic acid
CID 69169193
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
(2S)-6-amino-2-[[4-(4-fluorophenyl)triazole-1-carbonyl]amino]hexanoic acid
CID 175931158
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid (CID 69109669) is 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid is NCCCCC(NC(=O)CNc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid?
The InChIKey is OMAWCOKKDMMNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c15-10-4-6-11(7-5-10)17-9-13(19)18-12(14(20)21)3-1-2-8-16/h4-7,12,17H,1-3,8-9,16H2,(H,18,19)(H,20,21).
What are the key properties of 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid?
6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-(4-fluoroanilino)acetyl]amino]hexanoic acid is sourced from PubChem (CID 69109669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).