About (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid
(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid (PubChem CID 170314864) has the molecular formula C19H18ClFN4O6
and a molecular weight of 452.83 g/mol. Its IUPAC name is (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid |
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| PubChem CID | 170314864 |
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| Molecular Formula | C19H18ClFN4O6 |
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| Molecular Weight | 452.83 g/mol |
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| Exact Mass | 452.09 |
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| IUPAC Name | (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid |
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| SMILES | CC(C(=O)N[C@H](C=O)CC(=O)O)n1cc(F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O |
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| InChI | InChI=1S/C19H18ClFN4O6/c1-9(17(29)23-12(8-26)6-16(27)28)25-7-11(21)5-15(19(25)31)24-18(30)10-2-3-14(22)13(20)4-10/h2-5,7-9,12H,6,22H2,1H3,(H,23,29)(H,24,30)(H,27,28)/t9?,12-/m0/s1 |
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| InChIKey | CITCXECKKMXXCK-ACGXKRRESA-N |
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| XLogP | 1.19 |
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| TPSA | 160.59 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.83 |
| LogP ≤ 5 | 1.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid (CID 170314864) is (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid is CC(C(=O)N[C@H](C=O)CC(=O)O)n1cc(F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O.
What is the InChIKey of (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid?
The InChIKey is CITCXECKKMXXCK-ACGXKRRESA-N. The full InChI is InChI=1S/C19H18ClFN4O6/c1-9(17(29)23-12(8-26)6-16(27)28)25-7-11(21)5-15(19(25)31)24-18(30)10-2-3-14(22)13(20)4-10/h2-5,7-9,12H,6,22H2,1H3,(H,23,29)(H,24,30)(H,27,28)/t9?,12-/m0/s1.
What are the key properties of (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid?
(3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid has a molecular weight of 452.83 g/mol, XLogP of 1.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-[(4-amino-3-chlorobenzoyl)amino]-5-fluoro-2-oxo-1-pyridinyl]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170314864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).