2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid

C23H27N3O6S — CID 54433809

IUPAC2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid
SMILES[H]/N=C(\C)c1ccc(C(=O)CCCCC(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H27N3O6S/c1-16(24)17-11-13-18(14-12-17)21(27)9-5-6-10-22(28)25-15-20(23(29)30)26-33(31,32)19-7-3-2-4-8-19/h2-4,7-8,11-14,20,24,26H,5-6,9-10,15H2,1H3,(H,25,28)(H,29,30)/b24-16+
InChIKeyWJIOSGGZHXYNAJ-LFVJCYFKSA-N
MW473.55 g/mol
LogP2.37
Rot. Bonds13

About 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid (PubChem CID 54433809) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid
PubChem CID54433809
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid
SMILES[H]/N=C(\C)c1ccc(C(=O)CCCCC(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C23H27N3O6S/c1-16(24)17-11-13-18(14-12-17)21(27)9-5-6-10-22(28)25-15-20(23(29)30)26-33(31,32)19-7-3-2-4-8-19/h2-4,7-8,11-14,20,24,26H,5-6,9-10,15H2,1H3,(H,25,28)(H,29,30)/b24-16+
InChIKeyWJIOSGGZHXYNAJ-LFVJCYFKSA-N
XLogP2.37
TPSA153.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
(2S)-2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 10203754
2-(benzenesulfonamido)-3-[3-[4-(diaminomethylideneamino)butanoylamino]propanoylamino]propanoic acid
CID 20579617
(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 57118342
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 67601329
(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid
CID 131860438
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 18794161
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate
CID 139808553
ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide
CID 67661110
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 173252202

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid (CID 54433809) is 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid is [H]/N=C(\C)c1ccc(C(=O)CCCCC(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid?
The InChIKey is WJIOSGGZHXYNAJ-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16(24)17-11-13-18(14-12-17)21(27)9-5-6-10-22(28)25-15-20(23(29)30)26-33(31,32)19-7-3-2-4-8-19/h2-4,7-8,11-14,20,24,26H,5-6,9-10,15H2,1H3,(H,25,28)(H,29,30)/b24-16+.
What are the key properties of 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid has a molecular weight of 473.55 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[6-(4-ethanimidoylphenyl)-6-oxohexanoyl]amino]propanoic acid is sourced from PubChem (CID 54433809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).