[(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H30FN3O6S — CID 118181097

About [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

[(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181097) has the molecular formula C24H30FN3O6S and a molecular weight of 507.58 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181097
• Molecular Formula: C24H30FN3O6S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.18
• IUPAC Name: [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O[C@H](C)C(C)(C)C)ccc2O1
• InChI: InChI=1S/C24H30FN3O6S/c1-15(24(3,4)5)33-23(30)27-18-8-11-22-21(12-18)28(14-19(34-22)13-26-16(2)29)35(31,32)20-9-6-17(25)7-10-20/h6-12,15,19H,13-14H2,1-5H3,(H,26,29)(H,27,30)/t15-,19+/m1/s1
• InChIKey: ANOKNHCKHAPDKI-BEFAXECRSA-N
• XLogP: 3.90
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181097) is [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O[C@H](C)C(C)(C)C)ccc2O1.

What is the InChIKey of [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is ANOKNHCKHAPDKI-BEFAXECRSA-N. The full InChI is InChI=1S/C24H30FN3O6S/c1-15(24(3,4)5)33-23(30)27-18-8-11-22-21(12-18)28(14-19(34-22)13-26-16(2)29)35(31,32)20-9-6-17(25)7-10-20/h6-12,15,19H,13-14H2,1-5H3,(H,26,29)(H,27,30)/t15-,19+/m1/s1.

What are the key properties of [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

[(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 507.58 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).