6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid

C20H24N4O8S2 — CID 175082783

IUPAC6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
SMILESNCCCCC(C(=O)O)N(C(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N4O8S2/c21-12-2-1-3-17(20(27)28)24(18(25)13-4-8-15(9-5-13)33(22,29)30)19(26)14-6-10-16(11-7-14)34(23,31)32/h4-11,17H,1-3,12,21H2,(H,27,28)(H2,22,29,30)(H2,23,31,32)
InChIKeyMYTFUZBUJBWIMV-UHFFFAOYSA-N
MW512.57 g/mol
LogP-0.15
Rot. Bonds10

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

6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid (PubChem CID 175082783) has the molecular formula C20H24N4O8S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
PubChem CID175082783
Molecular FormulaC20H24N4O8S2
Molecular Weight512.57 g/mol
Exact Mass512.10
IUPAC Name6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
SMILESNCCCCC(C(=O)O)N(C(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N4O8S2/c21-12-2-1-3-17(20(27)28)24(18(25)13-4-8-15(9-5-13)33(22,29)30)19(26)14-6-10-16(11-7-14)34(23,31)32/h4-11,17H,1-3,12,21H2,(H,27,28)(H2,22,29,30)(H2,23,31,32)
InChIKeyMYTFUZBUJBWIMV-UHFFFAOYSA-N
XLogP-0.15
TPSA221.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
CID 22838755
(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid
CID 22838756
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082787
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
CID 87514666
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
CID 91000641
(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 10594692
N,N-dimethyl-4-sulfamoylbenzamide
CID 10353728
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid?
The IUPAC name of 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid (CID 175082783) is 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid is NCCCCC(C(=O)O)N(C(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid?
The InChIKey is MYTFUZBUJBWIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O8S2/c21-12-2-1-3-17(20(27)28)24(18(25)13-4-8-15(9-5-13)33(22,29)30)19(26)14-6-10-16(11-7-14)34(23,31)32/h4-11,17H,1-3,12,21H2,(H,27,28)(H2,22,29,30)(H2,23,31,32).
What are the key properties of 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid?
6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid has a molecular weight of 512.57 g/mol, XLogP of -0.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 175082783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).