3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid

C36H53N3O8S — CID 139811769

IUPAC3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2cccc(C(=O)O)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C36H53N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(40)37-29-22-24-31(25-23-29)48(46,47)39-33(27(2)35(42)43)34(41)38-30-20-18-19-28(26-30)36(44)45/h18-20,22-27,33,39H,3-17,21H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)(H,44,45)/t27?,33-/m1/s1
InChIKeyKORZKOCOPZDRIW-WUWQCRANSA-N
MW687.90 g/mol
LogP7.59
Rot. Bonds25

About 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid

3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid (PubChem CID 139811769) has the molecular formula C36H53N3O8S and a molecular weight of 687.90 g/mol. Its IUPAC name is 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid
PubChem CID139811769
Molecular FormulaC36H53N3O8S
Molecular Weight687.90 g/mol
Exact Mass687.36
IUPAC Name3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2cccc(C(=O)O)c2)C(C)C(=O)O)cc1
InChIInChI=1S/C36H53N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(40)37-29-22-24-31(25-23-29)48(46,47)39-33(27(2)35(42)43)34(41)38-30-20-18-19-28(26-30)36(44)45/h18-20,22-27,33,39H,3-17,21H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)(H,44,45)/t27?,33-/m1/s1
InChIKeyKORZKOCOPZDRIW-WUWQCRANSA-N
XLogP7.59
TPSA178.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.90
LogP ≤ 57.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[4-(propan-2-ylsulfamoyl)phenyl]nonanediamide
CID 4924725
3-(4-carboxyoctanoylamino)benzoic acid
CID 5221641
3-(heptanoylamino)benzamide
CID 54789184
N-[(2R)-butan-2-yl]-3-(hexanoylamino)benzamide
CID 42579564
N-[4-[[(2R)-butan-2-yl]sulfamoyl]phenyl]-3-(2-methylpropanoylamino)benzamide
CID 1214324
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
5-hydroxy-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 79194887
methyl 3-(decanoylamino)benzoate
CID 142485980
N-(3-acetylphenyl)octanamide;ethane;molecular hydrogen
CID 170791141
N-[4-(benzylsulfamoyl)phenyl]octanamide
CID 4958608

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid (CID 139811769) is 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2cccc(C(=O)O)c2)C(C)C(=O)O)cc1.
What is the InChIKey of 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid?
The InChIKey is KORZKOCOPZDRIW-WUWQCRANSA-N. The full InChI is InChI=1S/C36H53N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32(40)37-29-22-24-31(25-23-29)48(46,47)39-33(27(2)35(42)43)34(41)38-30-20-18-19-28(26-30)36(44)45/h18-20,22-27,33,39H,3-17,21H2,1-2H3,(H,37,40)(H,38,41)(H,42,43)(H,44,45)/t27?,33-/m1/s1.
What are the key properties of 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid?
3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid has a molecular weight of 687.90 g/mol, XLogP of 7.59, 25 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-carboxy-2-[[4-(octadecanoylamino)phenyl]sulfonylamino]butanoyl]amino]benzoic acid is sourced from PubChem (CID 139811769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).