About (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 14151468) has the molecular formula C19H25N3O6
and a molecular weight of 391.42 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid.
Molecular Properties
| Compound Name | (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid |
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| PubChem CID | 14151468 |
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| Molecular Formula | C19H25N3O6 |
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| Molecular Weight | 391.42 g/mol |
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| Exact Mass | 391.17 |
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| IUPAC Name | (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid |
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| SMILES | COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1 |
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| InChI | InChI=1S/C19H25N3O6/c1-28-19(27)15(10-12-6-3-2-4-7-12)22-18(26)14(11-16(23)24)21-17(25)13-8-5-9-20-13/h2-4,6-7,13-15,20H,5,8-11H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t13-,14+,15+/m1/s1 |
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| InChIKey | DIIYCPDUPNWKCH-ILXRZTDVSA-N |
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| XLogP | -0.40 |
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| TPSA | 133.83 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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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 | 391.42 |
| LogP ≤ 5 | -0.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid (CID 14151468) is (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1.
What is the InChIKey of (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is DIIYCPDUPNWKCH-ILXRZTDVSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-28-19(27)15(10-12-6-3-2-4-7-12)22-18(26)14(11-16(23)24)21-17(25)13-8-5-9-20-13/h2-4,6-7,13-15,20H,5,8-11H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t13-,14+,15+/m1/s1.
What are the key properties of (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 391.42 g/mol, XLogP of -0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 14151468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).