sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde

C42H48ClF3N13NaO23 — CID 160971898

About sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde

sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde (PubChem CID 160971898) has the molecular formula C42H48ClF3N13NaO23 and a molecular weight of 1218.35 g/mol. Its IUPAC name is sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160971898
• Molecular Formula: C42H48ClF3N13NaO23
• Molecular Weight: 1218.35 g/mol
• Exact Mass: 1217.25
• IUPAC Name: sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)CC(CNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CN)C(=O)O.N[C@@H](CNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O.O=CC(F)(F)F.O=CO[O-].O=[N+]([O-])c1ccc(Cl)c2nonc12.[Na+]
• InChI: InChI=1S/C15H18N4O7.C9H9N5O5.C9H17NO4.C6H2ClN3O3.C2HF3O.CH2O3.Na/c1-15(2,3)25-11(20)6-8(14(21)22)7-16-9-4-5-10(19(23)24)13-12(9)17-26-18-13;10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8;1-9(2,3)14-7(11)4-6(5-10)8(12)13;7-3-1-2-4(10(11)12)6-5(3)8-13-9-6;3-2(4,5)1-6;2-1-4-3;/h4-5,8,16H,6-7H2,1-3H3,(H,21,22);1-2,4,11H,3,10H2,(H,15,16);6H,4-5,10H2,1-3H3,(H,12,13);1-2H;1H;1,3H;/q;;;;;;+1/p-1/t;4-;6-;;;;/m.00..../s1
• InChIKey: SYJFMITWESNVOZ-JGEHAKSWSA-M
• XLogP: 0.28
• TPSA: 553.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.35
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde (CID 160971898) is sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)CC(CNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CN)C(=O)O.N[C@@H](CNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O.O=CC(F)(F)F.O=CO[O-].O=[N+]([O-])c1ccc(Cl)c2nonc12.[Na+].

What is the InChIKey of sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde?

The InChIKey is SYJFMITWESNVOZ-JGEHAKSWSA-M. The full InChI is InChI=1S/C15H18N4O7.C9H9N5O5.C9H17NO4.C6H2ClN3O3.C2HF3O.CH2O3.Na/c1-15(2,3)25-11(20)6-8(14(21)22)7-16-9-4-5-10(19(23)24)13-12(9)17-26-18-13;10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8;1-9(2,3)14-7(11)4-6(5-10)8(12)13;7-3-1-2-4(10(11)12)6-5(3)8-13-9-6;3-2(4,5)1-6;2-1-4-3;/h4-5,8,16H,6-7H2,1-3H3,(H,21,22);1-2,4,11H,3,10H2,(H,15,16);6H,4-5,10H2,1-3H3,(H,12,13);1-2H;1H;1,3H;/q;;;;;;+1/p-1/t;4-;6-;;;;/m.00..../s1.

What are the key properties of sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde?

sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1218.35 g/mol, XLogP of 0.28, 18 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;(2S)-2-amino-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoic acid;4-chloro-7-nitro-2,1,3-benzoxadiazole;(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]methyl]-4-oxobutanoic acid;oxido formate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160971898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).