(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide

C24H31FN4O7S — CID 125051500

About (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide (PubChem CID 125051500) has the molecular formula C24H31FN4O7S and a molecular weight of 538.60 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
• PubChem CID: 125051500
• Molecular Formula: C24H31FN4O7S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.19
• IUPAC Name: (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O
• InChI: InChI=1S/C24H31FN4O7S/c1-16(23(31)26-24(2,3)4)27(14-17-7-9-18(25)10-8-17)22(30)15-28(37(6,34)35)20-13-19(29(32)33)11-12-21(20)36-5/h7-13,16H,14-15H2,1-6H3,(H,26,31)/t16-/m1/s1
• InChIKey: FBNUOJFKJIKWMV-MRXNPFEDSA-N
• XLogP: 2.84
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide (CID 125051500) is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

The InChIKey is FBNUOJFKJIKWMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31FN4O7S/c1-16(23(31)26-24(2,3)4)27(14-17-7-9-18(25)10-8-17)22(30)15-28(37(6,34)35)20-13-19(29(32)33)11-12-21(20)36-5/h7-13,16H,14-15H2,1-6H3,(H,26,31)/t16-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide?

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide has a molecular weight of 538.60 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125051500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).