About (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 145454618) has the molecular formula C14H25N3O6S
and a molecular weight of 363.44 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid |
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| PubChem CID | 145454618 |
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| Molecular Formula | C14H25N3O6S |
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| Molecular Weight | 363.44 g/mol |
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| Exact Mass | 363.15 |
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| IUPAC Name | (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid |
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| SMILES | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O |
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| InChI | InChI=1S/C14H25N3O6S/c1-7(2)11(17-12(20)8(15)6-10(18)19)13(21)16-9(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1 |
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| InChIKey | GXIUDSXIUSTSLO-QXEWZRGKSA-N |
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| XLogP | -0.75 |
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| TPSA | 158.82 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 24 |
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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 | 363.44 |
| LogP ≤ 5 | -0.75 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 145454618) is (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is GXIUDSXIUSTSLO-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H25N3O6S/c1-7(2)11(17-12(20)8(15)6-10(18)19)13(21)16-9(14(22)23)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 363.44 g/mol, XLogP of -0.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145454618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).