About 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87256736) has the molecular formula C12H22N4O8S
and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
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| PubChem CID | 87256736 |
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| Molecular Formula | C12H22N4O8S |
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| Molecular Weight | 382.40 g/mol |
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| Exact Mass | 382.12 |
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| IUPAC Name | 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid |
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| SMILES | NCC(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O |
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| InChI | InChI=1S/C10H17N3O6S.C2H5NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;3-1-2(4)5/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1,3H2,(H,4,5)/t5-,6-;/m0./s1 |
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| InChIKey | GZQVASFPFGYUAQ-GEMLJDPKSA-N |
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| XLogP | -3.18 |
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| TPSA | 222.14 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 382.40 |
| LogP ≤ 5 | -3.18 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 8 |
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 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 87256736) is 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NCC(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is GZQVASFPFGYUAQ-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H17N3O6S.C2H5NO2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;3-1-2(4)5/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1,3H2,(H,4,5)/t5-,6-;/m0./s1.
What are the key properties of 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 382.40 g/mol, XLogP of -3.18, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87256736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).