About (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid (PubChem CID 176591283) has the molecular formula C21H35N3O9
and a molecular weight of 473.52 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid |
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| PubChem CID | 176591283 |
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| Molecular Formula | C21H35N3O9 |
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| Molecular Weight | 473.52 g/mol |
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| Exact Mass | 473.24 |
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| IUPAC Name | (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid |
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| SMILES | CC(C)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O |
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| InChI | InChI=1S/C21H35N3O9/c1-11(2)16(25)8-5-14(20(30)31)23-18(27)10-7-15(21(32)33)24-17(26)9-6-13(19(28)29)22-12(3)4/h11-15,22H,5-10H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)(H,30,31)(H,32,33)/t13-,14-,15-/m0/s1 |
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| InChIKey | IHJRIZYGJQPRDP-KKUMJFAQSA-N |
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| XLogP | 0.14 |
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| TPSA | 199.20 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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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 | 473.52 |
| LogP ≤ 5 | 0.14 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid (CID 176591283) is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid is CC(C)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C(C)C)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
The InChIKey is IHJRIZYGJQPRDP-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H35N3O9/c1-11(2)16(25)8-5-14(20(30)31)23-18(27)10-7-15(21(32)33)24-17(26)9-6-13(19(28)29)22-12(3)4/h11-15,22H,5-10H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)(H,30,31)(H,32,33)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid has a molecular weight of 473.52 g/mol, XLogP of 0.14, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-(propan-2-ylamino)butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 176591283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).