About (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid
(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid (PubChem CID 68714479) has the molecular formula C30H32N2O7S
and a molecular weight of 564.66 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid |
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| PubChem CID | 68714479 |
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| Molecular Formula | C30H32N2O7S |
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| Molecular Weight | 564.66 g/mol |
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| Exact Mass | 564.19 |
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| IUPAC Name | (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid |
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| SMILES | COCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12 |
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| InChI | InChI=1S/C30H32N2O7S/c1-18(2)27(30(34)35)32(4)40(36,37)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(33)28-19(3)26-22(17-38-5)7-6-8-25(26)39-28/h6-16,18,27H,17H2,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1 |
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| InChIKey | MWHDNTYSVVONCC-MHZLTWQESA-N |
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| XLogP | 5.54 |
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| TPSA | 126.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.66 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid (CID 68714479) is (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid is COCc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N(C)[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12.
What is the InChIKey of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
The InChIKey is MWHDNTYSVVONCC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N2O7S/c1-18(2)27(30(34)35)32(4)40(36,37)24-15-11-21(12-16-24)20-9-13-23(14-10-20)31-29(33)28-19(3)26-22(17-38-5)7-6-8-25(26)39-28/h6-16,18,27H,17H2,1-5H3,(H,31,33)(H,34,35)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid has a molecular weight of 564.66 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[[4-(methoxymethyl)-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]phenyl]sulfonyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68714479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).