6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid

C13H17FN2O5S — CID 91387836

IUPAC6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
SMILESNCCCCC(NC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O5S/c14-22(20,21)10-6-4-9(5-7-10)12(17)16-11(13(18)19)3-1-2-8-15/h4-7,11H,1-3,8,15H2,(H,16,17)(H,18,19)
InChIKeyZEPXOCTVZGELSG-UHFFFAOYSA-N
MW332.35 g/mol
LogP0.66
Rot. Bonds8

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

6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid (PubChem CID 91387836) has the molecular formula C13H17FN2O5S and a molecular weight of 332.35 g/mol. Its IUPAC name is 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
PubChem CID91387836
Molecular FormulaC13H17FN2O5S
Molecular Weight332.35 g/mol
Exact Mass332.08
IUPAC Name6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
SMILESNCCCCC(NC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)O
InChIInChI=1S/C13H17FN2O5S/c14-22(20,21)10-6-4-9(5-7-10)12(17)16-11(13(18)19)3-1-2-8-15/h4-7,11H,1-3,8,15H2,(H,16,17)(H,18,19)
InChIKeyZEPXOCTVZGELSG-UHFFFAOYSA-N
XLogP0.66
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 122185690
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-4-(dipropylsulfamoyl)benzamide;2,2,2-trifluoroacetic acid
CID 122185774
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096
(2R)-2-[[4-(aminomethyl)benzoyl]amino]hexanedioic acid
CID 107835693

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid?
The IUPAC name of 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid (CID 91387836) is 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid is NCCCCC(NC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)O.
What is the InChIKey of 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid?
The InChIKey is ZEPXOCTVZGELSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O5S/c14-22(20,21)10-6-4-9(5-7-10)12(17)16-11(13(18)19)3-1-2-8-15/h4-7,11H,1-3,8,15H2,(H,16,17)(H,18,19).
What are the key properties of 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid?
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid has a molecular weight of 332.35 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 91387836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).