4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid

C82H79N5O23S2 — CID 159363607

IUPAC4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid
SMILESO=C(CCCc1ccccc1)Nc1ccc(C(=O)O)c(O)c1.O=C(CCCc1ccccc1)Nc1ccc(C(=O)O)cc1.O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)c(O)c1.O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1.O=C(COCc1ccccc1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C17H17NO4.C17H17NO3.C16H15NO6S.C16H15NO5S.C16H15NO5/c19-15-11-13(9-10-14(15)17(21)22)18-16(20)8-4-7-12-5-2-1-3-6-12;19-16(8-4-7-13-5-2-1-3-6-13)18-15-11-9-14(10-12-15)17(20)21;18-14-10-11(6-7-13(14)16(20)21)17-15(19)8-9-24(22,23)12-4-2-1-3-5-12;18-15(17-13-8-6-12(7-9-13)16(19)20)10-11-23(21,22)14-4-2-1-3-5-14;18-14-8-12(6-7-13(14)16(20)21)17-15(19)10-22-9-11-4-2-1-3-5-11/h1-3,5-6,9-11,19H,4,7-8H2,(H,18,20)(H,21,22);1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21);1-7,10,18H,8-9H2,(H,17,19)(H,20,21);1-9H,10-11H2,(H,17,18)(H,19,20);1-8,18H,9-10H2,(H,17,19)(H,20,21)
InChIKeyLIVODELXYXKXPH-UHFFFAOYSA-N
MW1566.68 g/mol
LogP12.72
Rot. Bonds30

About 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid

4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid (PubChem CID 159363607) has the molecular formula C82H79N5O23S2 and a molecular weight of 1566.68 g/mol. Its IUPAC name is 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid
PubChem CID159363607
Molecular FormulaC82H79N5O23S2
Molecular Weight1566.68 g/mol
Exact Mass1565.46
IUPAC Name4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid
SMILESO=C(CCCc1ccccc1)Nc1ccc(C(=O)O)c(O)c1.O=C(CCCc1ccccc1)Nc1ccc(C(=O)O)cc1.O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)c(O)c1.O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1.O=C(COCc1ccccc1)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C17H17NO4.C17H17NO3.C16H15NO6S.C16H15NO5S.C16H15NO5/c19-15-11-13(9-10-14(15)17(21)22)18-16(20)8-4-7-12-5-2-1-3-6-12;19-16(8-4-7-13-5-2-1-3-6-13)18-15-11-9-14(10-12-15)17(20)21;18-14-10-11(6-7-13(14)16(20)21)17-15(19)8-9-24(22,23)12-4-2-1-3-5-12;18-15(17-13-8-6-12(7-9-13)16(19)20)10-11-23(21,22)14-4-2-1-3-5-14;18-14-8-12(6-7-13(14)16(20)21)17-15(19)10-22-9-11-4-2-1-3-5-11/h1-3,5-6,9-11,19H,4,7-8H2,(H,18,20)(H,21,22);1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21);1-7,10,18H,8-9H2,(H,17,19)(H,20,21);1-9H,10-11H2,(H,17,18)(H,19,20);1-8,18H,9-10H2,(H,17,19)(H,20,21)
InChIKeyLIVODELXYXKXPH-UHFFFAOYSA-N
XLogP12.72
TPSA470.20 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001566.68
LogP ≤ 512.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Analyze 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid with MolForge

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Related Compounds

4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017
2-methyl-4-(4-phenylmethoxybutanoylamino)benzoic acid
CID 119240384
3-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 43238383
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-phenyl-2-phenylmethoxyacetamide
CID 15220156
3-(benzenesulfonyl)-N-(4-sulfamoylphenyl)propanamide
CID 4285781
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
N-[3-(benzenesulfonamido)phenyl]-4-phenylbutanamide
CID 55706016
3-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
CID 17310097
N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyacetamide
CID 64795067

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid?
The IUPAC name of 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid (CID 159363607) is 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid.
What is the SMILES notation for 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid?
The canonical SMILES for 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid is O=C(CCCc1ccccc1)Nc1ccc(C(=O)O)c(O)c1.O=C(CCCc1ccccc1)Nc1ccc(C(=O)O)cc1.O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)c(O)c1.O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1.O=C(COCc1ccccc1)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid?
The InChIKey is LIVODELXYXKXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4.C17H17NO3.C16H15NO6S.C16H15NO5S.C16H15NO5/c19-15-11-13(9-10-14(15)17(21)22)18-16(20)8-4-7-12-5-2-1-3-6-12;19-16(8-4-7-13-5-2-1-3-6-13)18-15-11-9-14(10-12-15)17(20)21;18-14-10-11(6-7-13(14)16(20)21)17-15(19)8-9-24(22,23)12-4-2-1-3-5-12;18-15(17-13-8-6-12(7-9-13)16(19)20)10-11-23(21,22)14-4-2-1-3-5-14;18-14-8-12(6-7-13(14)16(20)21)17-15(19)10-22-9-11-4-2-1-3-5-11/h1-3,5-6,9-11,19H,4,7-8H2,(H,18,20)(H,21,22);1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21);1-7,10,18H,8-9H2,(H,17,19)(H,20,21);1-9H,10-11H2,(H,17,18)(H,19,20);1-8,18H,9-10H2,(H,17,19)(H,20,21).
What are the key properties of 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid?
4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid has a molecular weight of 1566.68 g/mol, XLogP of 12.72, 30 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonyl)propanoylamino]benzoic acid;4-[3-(benzenesulfonyl)propanoylamino]-2-hydroxybenzoic acid;2-hydroxy-4-(4-phenylbutanoylamino)benzoic acid;2-hydroxy-4-[(2-phenylmethoxyacetyl)amino]benzoic acid;4-(4-phenylbutanoylamino)benzoic acid is sourced from PubChem (CID 159363607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).