About 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid
2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid (PubChem CID 163977991) has the molecular formula C28H29N3O7S2
and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid |
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| PubChem CID | 163977991 |
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| Molecular Formula | C28H29N3O7S2 |
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| Molecular Weight | 583.69 g/mol |
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| Exact Mass | 583.14 |
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| IUPAC Name | 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid |
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| SMILES | CCCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)O)Cc1cccs1 |
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| InChI | InChI=1S/C28H29N3O7S2/c1-2-3-14-38-24-9-5-4-8-22(24)27(28(35)31(18-26(33)34)17-20-7-6-15-39-20)30-40(36,37)21-11-12-23-19(16-21)10-13-25(32)29-23/h4-13,15-16,27,30H,2-3,14,17-18H2,1H3,(H,29,32)(H,33,34)/t27-/m1/s1 |
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| InChIKey | VLNUXWSCLRQDMQ-HHHXNRCGSA-N |
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| XLogP | 3.90 |
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| TPSA | 145.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 583.69 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid (CID 163977991) is 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid is CCCCOc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(CC(=O)O)Cc1cccs1.
What is the InChIKey of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?
The InChIKey is VLNUXWSCLRQDMQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29N3O7S2/c1-2-3-14-38-24-9-5-4-8-22(24)27(28(35)31(18-26(33)34)17-20-7-6-15-39-20)30-40(36,37)21-11-12-23-19(16-21)10-13-25(32)29-23/h4-13,15-16,27,30H,2-3,14,17-18H2,1H3,(H,29,32)(H,33,34)/t27-/m1/s1.
What are the key properties of 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid?
2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid has a molecular weight of 583.69 g/mol, XLogP of 3.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2-butoxyphenyl)-2-[(2-oxo-1H-quinolin-6-yl)sulfonylamino]acetyl]-(thiophen-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 163977991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).