2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane

C76H108FN17O39S3 — CID 160558307

About 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane

2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane (PubChem CID 160558307) has the molecular formula C76H108FN17O39S3 and a molecular weight of 1998.98 g/mol. Its IUPAC name is 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane.

Molecular Properties

• Compound Name: 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane
• PubChem CID: 160558307
• Molecular Formula: C76H108FN17O39S3
• Molecular Weight: 1998.98 g/mol
• Exact Mass: 1997.61
• IUPAC Name: 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane
• SMILES: CC(C)(C)c1o[nH]c(=O)c1CC(N)C(=O)O.Cc1o[nH]c(=O)c1CC(N)C(=O)O.Cc1o[nH]c(=O)c1C[C@@H](N)C(=O)O.Cc1onc(OCC(=O)O)c1CC(N)C(=O)O.NC(CO)(Cc1ccc(O)cc1)C(=O)O.NC(CO)(Cc1ccc(O)cc1)C(=O)O.NC(Cc1cc(O)c(O)cc1O)C(=O)O.N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O.N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O.S.S.S
• InChI: InChI=1S/C10H16N2O4.2C10H13NO4.C9H12N2O6.C9H11NO5.C7H8FN3O4.C7H9N3O4.2C7H10N2O4.3H2S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15;2*11-10(6-12,9(14)15)5-7-1-3-8(13)4-2-7;1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13;10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11;8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12;8-4(6(12)13)3-10-2-1-5(11)9-7(10)14;2*1-3-4(6(10)9-13-3)2-5(8)7(11)12;;;/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15);2*1-4,12-13H,5-6,11H2,(H,14,15);6H,2-3,10H2,1H3,(H,12,13)(H,14,15);2-3,5,11-13H,1,10H2,(H,14,15);1,4H,2,9H2,(H,13,14)(H,10,12,15);1-2,4H,3,8H2,(H,12,13)(H,9,11,14);2*5H,2,8H2,1H3,(H,9,10)(H,11,12);3*1H2/t;;;;;2*4-;5-;;;;/m.....001..../s1
• InChIKey: QYYZVWMPJWAQBT-ZNKHBVMQSA-N
• XLogP: -6.37
• TPSA: 1031.77 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 41
• Rotatable Bonds: 32
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.98
LogP ≤ 5	-6.37
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane?

The IUPAC name of 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane (CID 160558307) is 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane.

What is the SMILES notation for 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane?

The canonical SMILES for 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane is CC(C)(C)c1o[nH]c(=O)c1CC(N)C(=O)O.Cc1o[nH]c(=O)c1CC(N)C(=O)O.Cc1o[nH]c(=O)c1C[C@@H](N)C(=O)O.Cc1onc(OCC(=O)O)c1CC(N)C(=O)O.NC(CO)(Cc1ccc(O)cc1)C(=O)O.NC(CO)(Cc1ccc(O)cc1)C(=O)O.NC(Cc1cc(O)c(O)cc1O)C(=O)O.N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O.N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O.S.S.S.

What is the InChIKey of 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane?

The InChIKey is QYYZVWMPJWAQBT-ZNKHBVMQSA-N. The full InChI is InChI=1S/C10H16N2O4.2C10H13NO4.C9H12N2O6.C9H11NO5.C7H8FN3O4.C7H9N3O4.2C7H10N2O4.3H2S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15;2*11-10(6-12,9(14)15)5-7-1-3-8(13)4-2-7;1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13;10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11;8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12;8-4(6(12)13)3-10-2-1-5(11)9-7(10)14;2*1-3-4(6(10)9-13-3)2-5(8)7(11)12;;;/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15);2*1-4,12-13H,5-6,11H2,(H,14,15);6H,2-3,10H2,1H3,(H,12,13)(H,14,15);2-3,5,11-13H,1,10H2,(H,14,15);1,4H,2,9H2,(H,13,14)(H,10,12,15);1-2,4H,3,8H2,(H,12,13)(H,9,11,14);2*5H,2,8H2,1H3,(H,9,10)(H,11,12);3*1H2/t;;;;;2*4-;5-;;;;/m.....001..../s1.

What are the key properties of 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane?

2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane has a molecular weight of 1998.98 g/mol, XLogP of -6.37, 32 rotatable bonds, 31 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid;(2S)-2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoic acid;(2S)-2-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;bis(2-amino-2-(hydroxymethyl)-3-(4-hydroxyphenyl)propanoic acid);(2R)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid;sulfane is sourced from PubChem (CID 160558307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).