About (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid
(2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid (PubChem CID 54005699) has the molecular formula C25H30N4O8
and a molecular weight of 514.54 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid |
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| PubChem CID | 54005699 |
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| Molecular Formula | C25H30N4O8 |
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| Molecular Weight | 514.54 g/mol |
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| Exact Mass | 514.21 |
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| IUPAC Name | (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid |
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| SMILES | N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OC(=O)c1cccnc1)C(=O)O |
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| InChI | InChI=1S/C25H30N4O8/c26-19(10-4-5-14-28-25(35)36-16-17-7-2-1-3-8-17)22(31)29-20(23(32)33)11-12-21(30)37-24(34)18-9-6-13-27-15-18/h1-3,6-9,13,15,19-20H,4-5,10-12,14,16,26H2,(H,28,35)(H,29,31)(H,32,33)/t19-,20+/m0/s1 |
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| InChIKey | KOSQFEPEZKHLCT-VQTJNVASSA-N |
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| XLogP | 1.54 |
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| TPSA | 187.01 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.54 |
| LogP ≤ 5 | 1.54 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid (CID 54005699) is (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OC(=O)c1cccnc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid?
The InChIKey is KOSQFEPEZKHLCT-VQTJNVASSA-N. The full InChI is InChI=1S/C25H30N4O8/c26-19(10-4-5-14-28-25(35)36-16-17-7-2-1-3-8-17)22(31)29-20(23(32)33)11-12-21(30)37-24(34)18-9-6-13-27-15-18/h1-3,6-9,13,15,19-20H,4-5,10-12,14,16,26H2,(H,28,35)(H,29,31)(H,32,33)/t19-,20+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid?
(2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid has a molecular weight of 514.54 g/mol, XLogP of 1.54, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-oxo-5-(pyridine-3-carbonyloxy)pentanoic acid is sourced from PubChem (CID 54005699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).