(2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C27H18F6N2O9 — CID 126386270

About (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126386270) has the molecular formula C27H18F6N2O9 and a molecular weight of 628.43 g/mol. Its IUPAC name is (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• PubChem CID: 126386270
• Molecular Formula: C27H18F6N2O9
• Molecular Weight: 628.43 g/mol
• Exact Mass: 628.09
• IUPAC Name: (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C27H18F6N2O9/c1-13-8-9-18(35(41)42)12-19(13)34-22(36)20(43-24(39)14-4-2-6-16(10-14)26(28,29)30)21(23(37)38)44-25(40)15-5-3-7-17(11-15)27(31,32)33/h2-12,20-21H,1H3,(H,34,36)(H,37,38)/t20-,21+/m0/s1
• InChIKey: VNXAEZFQKJRXIT-LEWJYISDSA-N
• XLogP: 5.42
• TPSA: 162.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.43
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The IUPAC name of (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126386270) is (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

What is the SMILES notation for (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The canonical SMILES for (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O.

What is the InChIKey of (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The InChIKey is VNXAEZFQKJRXIT-LEWJYISDSA-N. The full InChI is InChI=1S/C27H18F6N2O9/c1-13-8-9-18(35(41)42)12-19(13)34-22(36)20(43-24(39)14-4-2-6-16(10-14)26(28,29)30)21(23(37)38)44-25(40)15-5-3-7-17(11-15)27(31,32)33/h2-12,20-21H,1H3,(H,34,36)(H,37,38)/t20-,21+/m0/s1.

What are the key properties of (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

(2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 628.43 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126386270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).