About (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid
(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 14390770) has the molecular formula C27H29NO3S2
and a molecular weight of 479.67 g/mol. Its IUPAC name is (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid |
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| PubChem CID | 14390770 |
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| Molecular Formula | C27H29NO3S2 |
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| Molecular Weight | 479.67 g/mol |
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| Exact Mass | 479.16 |
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| IUPAC Name | (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid |
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| SMILES | Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1 |
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| InChI | InChI=1S/C27H29NO3S2/c1-19-7-9-21(10-8-19)17-33-18-25(27(30)31)28-26(29)24(16-32)15-20-11-13-23(14-12-20)22-5-3-2-4-6-22/h2-14,24-25,32H,15-18H2,1H3,(H,28,29)(H,30,31)/t24-,25+/m0/s1 |
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| InChIKey | WLFSVKZPSBSVBG-LOSJGSFVSA-N |
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| XLogP | 5.25 |
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| TPSA | 66.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.67 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid (CID 14390770) is (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid is Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is WLFSVKZPSBSVBG-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H29NO3S2/c1-19-7-9-21(10-8-19)17-33-18-25(27(30)31)28-26(29)24(16-32)15-20-11-13-23(14-12-20)22-5-3-2-4-6-22/h2-14,24-25,32H,15-18H2,1H3,(H,28,29)(H,30,31)/t24-,25+/m0/s1.
What are the key properties of (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 479.67 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2R)-2-[(4-phenylphenyl)methyl]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 14390770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).