About (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (PubChem CID 70057701) has the molecular formula C18H23N5O8
and a molecular weight of 437.41 g/mol. Its IUPAC name is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid |
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| PubChem CID | 70057701 |
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| Molecular Formula | C18H23N5O8 |
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| Molecular Weight | 437.41 g/mol |
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| Exact Mass | 437.15 |
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| IUPAC Name | (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid |
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| SMILES | [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1 |
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| InChI | InChI=1S/C18H23N5O8/c19-15(20)9-1-3-10(4-2-9)16(28)21-6-5-13(25)22-11(7-14(26)27)17(29)23-12(8-24)18(30)31/h1-4,11-12,24H,5-8H2,(H3,19,20)(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)/t11-,12-/m0/s1 |
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| InChIKey | XWJGUNJYDDLVNL-RYUDHWBXSA-N |
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| XLogP | -2.39 |
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| TPSA | 232.00 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 437.41 |
| LogP ≤ 5 | -2.39 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid (CID 70057701) is (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
The InChIKey is XWJGUNJYDDLVNL-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23N5O8/c19-15(20)9-1-3-10(4-2-9)16(28)21-6-5-13(25)22-11(7-14(26)27)17(29)23-12(8-24)18(30)31/h1-4,11-12,24H,5-8H2,(H3,19,20)(H,21,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)/t11-,12-/m0/s1.
What are the key properties of (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid?
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid has a molecular weight of 437.41 g/mol, XLogP of -2.39, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70057701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).