About (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide
(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide (PubChem CID 87655298) has the molecular formula C12H23N5O5S
and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide.
Molecular Properties
| Compound Name | (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide |
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| PubChem CID | 87655298 |
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| Molecular Formula | C12H23N5O5S |
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| Molecular Weight | 349.41 g/mol |
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| Exact Mass | 349.14 |
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| IUPAC Name | (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide |
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| SMILES | CN(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(N)=O |
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| InChI | InChI=1S/C12H23N5O5S/c1-17(2)4-10(20)15-7(5-18)12(22)16-8(6-23)11(21)14-3-9(13)19/h7-8,18,23H,3-6H2,1-2H3,(H2,13,19)(H,14,21)(H,15,20)(H,16,22)/t7-,8-/m0/s1 |
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| InChIKey | XNCXFTBCXXGXKE-YUMQZZPRSA-N |
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| XLogP | -3.96 |
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| TPSA | 153.86 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 349.41 |
| LogP ≤ 5 | -3.96 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
The IUPAC name of (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide (CID 87655298) is (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide is CN(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
The InChIKey is XNCXFTBCXXGXKE-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H23N5O5S/c1-17(2)4-10(20)15-7(5-18)12(22)16-8(6-23)11(21)14-3-9(13)19/h7-8,18,23H,3-6H2,1-2H3,(H2,13,19)(H,14,21)(H,15,20)(H,16,22)/t7-,8-/m0/s1.
What are the key properties of (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide?
(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide has a molecular weight of 349.41 g/mol, XLogP of -3.96, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide is sourced from PubChem (CID 87655298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).