About (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid (PubChem CID 59393788) has the molecular formula C30H35ClN2O3
and a molecular weight of 507.07 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid |
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| PubChem CID | 59393788 |
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| Molecular Formula | C30H35ClN2O3 |
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| Molecular Weight | 507.07 g/mol |
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| Exact Mass | 506.23 |
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| IUPAC Name | (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid |
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| SMILES | CC[C@H](c1ccc(Cl)c(C)c1)N(C)c1cccc(-c2cc(C)c(C(=O)N(C)[C@@H](C)C(=O)O)c(C)c2)c1 |
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| InChI | InChI=1S/C30H35ClN2O3/c1-8-27(23-12-13-26(31)18(2)14-23)33(7)25-11-9-10-22(17-25)24-15-19(3)28(20(4)16-24)29(34)32(6)21(5)30(35)36/h9-17,21,27H,8H2,1-7H3,(H,35,36)/t21-,27+/m0/s1 |
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| InChIKey | UDVDKYIPMYAYSV-KDYSTLNUSA-N |
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| XLogP | 7.06 |
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| TPSA | 60.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.07 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid (CID 59393788) is (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid is CC[C@H](c1ccc(Cl)c(C)c1)N(C)c1cccc(-c2cc(C)c(C(=O)N(C)[C@@H](C)C(=O)O)c(C)c2)c1.
What is the InChIKey of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
The InChIKey is UDVDKYIPMYAYSV-KDYSTLNUSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-8-27(23-12-13-26(31)18(2)14-23)33(7)25-11-9-10-22(17-25)24-15-19(3)28(20(4)16-24)29(34)32(6)21(5)30(35)36/h9-17,21,27H,8H2,1-7H3,(H,35,36)/t21-,27+/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid?
(2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid has a molecular weight of 507.07 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]-methylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 59393788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).