About 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid
2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid (PubChem CID 170630002) has the molecular formula C32H29N3O8S
and a molecular weight of 615.66 g/mol. Its IUPAC name is 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid.
Molecular Properties
| Compound Name | 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid |
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| PubChem CID | 170630002 |
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| Molecular Formula | C32H29N3O8S |
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| Molecular Weight | 615.66 g/mol |
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| Exact Mass | 615.17 |
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| IUPAC Name | 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid |
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| SMILES | COc1ccc(S(=O)(=O)N(C(=O)NCCC(N)C(=O)O)c2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1 |
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| InChI | InChI=1S/C32H29N3O8S/c1-43-20-11-13-21(14-12-20)44(41,42)35(32(40)34-17-16-26(33)31(38)39)27-18-25(30(37)24-9-5-4-8-23(24)27)29-22-7-3-2-6-19(22)10-15-28(29)36/h2-15,18,26,36-37H,16-17,33H2,1H3,(H,34,40)(H,38,39) |
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| InChIKey | XYINWBFMBKRWTE-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 179.49 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 615.66 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid (CID 170630002) is 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid is COc1ccc(S(=O)(=O)N(C(=O)NCCC(N)C(=O)O)c2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1.
What is the InChIKey of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
The InChIKey is XYINWBFMBKRWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O8S/c1-43-20-11-13-21(14-12-20)44(41,42)35(32(40)34-17-16-26(33)31(38)39)27-18-25(30(37)24-9-5-4-8-23(24)27)29-22-7-3-2-6-19(22)10-15-28(29)36/h2-15,18,26,36-37H,16-17,33H2,1H3,(H,34,40)(H,38,39).
What are the key properties of 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid?
2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid has a molecular weight of 615.66 g/mol, XLogP of 4.79, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-(4-methoxyphenyl)sulfonylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 170630002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).