About 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine
2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine (PubChem CID 91412429) has the molecular formula C29H41N3O7
and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine.
Molecular Properties
| Compound Name | 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine |
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| PubChem CID | 91412429 |
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| Molecular Formula | C29H41N3O7 |
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| Molecular Weight | 543.66 g/mol |
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| Exact Mass | 543.29 |
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| IUPAC Name | 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine |
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| SMILES | CCCN(C)CCC.CN(C(=O)OCc1ccc(CC(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccccc1 |
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| InChI | InChI=1S/C22H24N2O7.C7H17N/c1-24(17-5-3-2-4-6-17)22(30)31-14-16-9-7-15(8-10-16)13-19(25)23-18(21(28)29)11-12-20(26)27;1-4-6-8(3)7-5-2/h2-10,18H,11-14H2,1H3,(H,23,25)(H,26,27)(H,28,29);4-7H2,1-3H3 |
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| InChIKey | JRZJOWAOYUPVGN-UHFFFAOYSA-N |
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| XLogP | 4.17 |
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| TPSA | 136.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.66 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine?
The IUPAC name of 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine (CID 91412429) is 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine is CCCN(C)CCC.CN(C(=O)OCc1ccc(CC(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine?
The InChIKey is JRZJOWAOYUPVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7.C7H17N/c1-24(17-5-3-2-4-6-17)22(30)31-14-16-9-7-15(8-10-16)13-19(25)23-18(21(28)29)11-12-20(26)27;1-4-6-8(3)7-5-2/h2-10,18H,11-14H2,1H3,(H,23,25)(H,26,27)(H,28,29);4-7H2,1-3H3.
What are the key properties of 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine?
2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine has a molecular weight of 543.66 g/mol, XLogP of 4.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[methyl(phenyl)carbamoyl]oxymethyl]phenyl]acetyl]amino]pentanedioic acid;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 91412429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).