About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155521422) has the molecular formula C19H22N4O8S
and a molecular weight of 466.47 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
|---|
| PubChem CID | 155521422 |
|---|
| Molecular Formula | C19H22N4O8S |
|---|
| Molecular Weight | 466.47 g/mol |
|---|
| Exact Mass | 466.12 |
|---|
| IUPAC Name | (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
|---|
| SMILES | C#Cc1ccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1 |
|---|
| InChI | InChI=1S/C19H22N4O8S/c1-2-11-3-5-12(6-4-11)23(31)19(30)32-10-14(17(27)21-9-16(25)26)22-15(24)8-7-13(20)18(28)29/h1,3-6,13-14,31H,7-10,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1 |
|---|
| InChIKey | UZRWBPRBHDLANH-KBPBESRZSA-N |
|---|
| XLogP | -0.41 |
|---|
| TPSA | 199.36 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 466.47 |
| LogP ≤ 5 | -0.41 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 155521422) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C#Cc1ccc(N(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is UZRWBPRBHDLANH-KBPBESRZSA-N. The full InChI is InChI=1S/C19H22N4O8S/c1-2-11-3-5-12(6-4-11)23(31)19(30)32-10-14(17(27)21-9-16(25)26)22-15(24)8-7-13(20)18(28)29/h1,3-6,13-14,31H,7-10,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 466.47 g/mol, XLogP of -0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-ethynylphenyl)-hydroxycarbamoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155521422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).