(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

C30H24N2O7S — CID 68710480

IUPAC(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C30H24N2O7S/c33-24-13-5-19(6-14-24)17-26(30(35)36)32-40(37,38)25-15-9-21(10-16-25)20-7-11-23(12-8-20)31-29(34)28-18-22-3-1-2-4-27(22)39-28/h1-16,18,26,32-33H,17H2,(H,31,34)(H,35,36)/t26-/m1/s1
InChIKeyWQGKVGBTIKZXFY-AREMUKBSSA-N
MW556.60 g/mol
LogP5.03
Rot. Bonds9

About (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 68710480) has the molecular formula C30H24N2O7S and a molecular weight of 556.60 g/mol. Its IUPAC name is (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID68710480
Molecular FormulaC30H24N2O7S
Molecular Weight556.60 g/mol
Exact Mass556.13
IUPAC Name(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)cc2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C30H24N2O7S/c33-24-13-5-19(6-14-24)17-26(30(35)36)32-40(37,38)25-15-9-21(10-16-25)20-7-11-23(12-8-20)31-29(34)28-18-22-3-1-2-4-27(22)39-28/h1-16,18,26,32-33H,17H2,(H,31,34)(H,35,36)/t26-/m1/s1
InChIKeyWQGKVGBTIKZXFY-AREMUKBSSA-N
XLogP5.03
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-4,4,4-trideuterio-3-(trideuteriomethyl)butanoic acid
CID 53464760
2-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154780512
N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 744283
2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456318
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2R)-2,5-diamino-2-[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonyl-5-oxopentanoic acid
CID 68715255
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide
CID 26657128
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 69208285
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
(2S)-2-[[4-(difluoromethyl)phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 167790252
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-1-benzofuran-2-carboxamide
CID 54858220
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 7921841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 68710480) is (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(Nc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)cc2)cc1)c1cc2ccccc2o1.
What is the InChIKey of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is WQGKVGBTIKZXFY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H24N2O7S/c33-24-13-5-19(6-14-24)17-26(30(35)36)32-40(37,38)25-15-9-21(10-16-25)20-7-11-23(12-8-20)31-29(34)28-18-22-3-1-2-4-27(22)39-28/h1-16,18,26,32-33H,17H2,(H,31,34)(H,35,36)/t26-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 556.60 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-(1-benzofuran-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 68710480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).