About 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid (PubChem CID 3037877) has the molecular formula C20H28N4O9S
and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid |
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| PubChem CID | 3037877 |
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| Molecular Formula | C20H28N4O9S |
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| Molecular Weight | 500.53 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid |
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| SMILES | O=C(O)CN(CC(=O)O)C[C@H](Cc1ccc(NC(=S)NCCO)cc1)N(CC(=O)O)CC(=O)O |
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| InChI | InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1 |
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| InChIKey | PQYGLZAKNWQTCV-HNNXBMFYSA-N |
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| XLogP | -1.18 |
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| TPSA | 199.97 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.53 |
| LogP ≤ 5 | -1.18 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid (CID 3037877) is 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C[C@H](Cc1ccc(NC(=S)NCCO)cc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is PQYGLZAKNWQTCV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1.
What are the key properties of 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid?
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 500.53 g/mol, XLogP of -1.18, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 3037877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).