About (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
(2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11226189) has the molecular formula C27H27N3O6S
and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid |
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| PubChem CID | 11226189 |
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| Molecular Formula | C27H27N3O6S |
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| Molecular Weight | 521.60 g/mol |
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| Exact Mass | 521.16 |
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| IUPAC Name | (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid |
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| SMILES | Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N)c12 |
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| InChI | InChI=1S/C27H27N3O6S/c1-15(2)24(27(32)33)30-37(34,35)20-13-9-18(10-14-20)17-7-11-19(12-8-17)29-26(31)25-16(3)23-21(28)5-4-6-22(23)36-25/h4-15,24,30H,28H2,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1 |
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| InChIKey | RVXGDNRYPJLPKA-DEOSSOPVSA-N |
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| XLogP | 4.63 |
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| TPSA | 151.73 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.60 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11226189) is (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(N)c12.
What is the InChIKey of (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is RVXGDNRYPJLPKA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-15(2)24(27(32)33)30-37(34,35)20-13-9-18(10-14-20)17-7-11-19(12-8-17)29-26(31)25-16(3)23-21(28)5-4-6-22(23)36-25/h4-15,24,30H,28H2,1-3H3,(H,29,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 521.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(4-amino-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11226189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).