tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate

C50H58N10O16S3 — CID 158392913

About tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate

tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate (PubChem CID 158392913) has the molecular formula C50H58N10O16S3 and a molecular weight of 1151.27 g/mol. Its IUPAC name is tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate.

Molecular Properties

• Compound Name: tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate
• PubChem CID: 158392913
• Molecular Formula: C50H58N10O16S3
• Molecular Weight: 1151.27 g/mol
• Exact Mass: 1150.32
• IUPAC Name: tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate
• SMILES: CC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CCC(=O)OC(C)(C)C.C[C@H](C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)C(C)(C)C.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O
• InChI: InChI=1S/C17H19N3O5S.C16H18N4O5S.C10H7N3O4S.C7H14O2/c1-10(17(2,3)4)15(22)25-12-8-6-5-7-11(12)14(21)19-16-18-9-13(26-16)20(23)24;1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24;14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17;1-5-6(8)9-7(2,3)4/h5-10H,1-4H3,(H,18,19,21);4-8,12H,17H2,1-3H3,(H,18,19,21);1-5,14H,(H,11,12,15);5H2,1-4H3/t10-;12-;;/m11../s1
• InChIKey: GXENXSGLCKVPBS-RYMDOWBZSA-N
• XLogP: 10.22
• TPSA: 380.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.27
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate?

The IUPAC name of tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate (CID 158392913) is tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate.

What is the SMILES notation for tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate?

The canonical SMILES for tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate is CC(C)(C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CCC(=O)OC(C)(C)C.C[C@H](C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)C(C)(C)C.O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O.

What is the InChIKey of tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate?

The InChIKey is GXENXSGLCKVPBS-RYMDOWBZSA-N. The full InChI is InChI=1S/C17H19N3O5S.C16H18N4O5S.C10H7N3O4S.C7H14O2/c1-10(17(2,3)4)15(22)25-12-8-6-5-7-11(12)14(21)19-16-18-9-13(26-16)20(23)24;1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24;14-7-4-2-1-3-6(7)9(15)12-10-11-5-8(18-10)13(16)17;1-5-6(8)9-7(2,3)4/h5-10H,1-4H3,(H,18,19,21);4-8,12H,17H2,1-3H3,(H,18,19,21);1-5,14H,(H,11,12,15);5H2,1-4H3/t10-;12-;;/m11../s1.

What are the key properties of tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate?

tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate has a molecular weight of 1151.27 g/mol, XLogP of 10.22, 14 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl propanoate;2-hydroxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2-amino-3,3-dimethylbutanoate;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S)-2,3,3-trimethylbutanoate is sourced from PubChem (CID 158392913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).