tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate

C25H34N4O7S — CID 118033514

About tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate (PubChem CID 118033514) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate
• PubChem CID: 118033514
• Molecular Formula: C25H34N4O7S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.21
• IUPAC Name: tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CNC(=O)OC(C)(C)C)Oc3ncc(NC(=O)OC(C)(C)C)cc32)c1
• InChI: InChI=1S/C25H34N4O7S/c1-16-9-8-10-19(11-16)37(32,33)29-15-18(14-27-22(30)35-24(2,3)4)34-21-20(29)12-17(13-26-21)28-23(31)36-25(5,6)7/h8-13,18H,14-15H2,1-7H3,(H,27,30)(H,28,31)/t18-/m0/s1
• InChIKey: QDEFGPGEVMLWHW-SFHVURJKSA-N
• XLogP: 4.22
• TPSA: 136.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate (CID 118033514) is tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate is Cc1cccc(S(=O)(=O)N2C[C@H](CNC(=O)OC(C)(C)C)Oc3ncc(NC(=O)OC(C)(C)C)cc32)c1.

What is the InChIKey of tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate?

The InChIKey is QDEFGPGEVMLWHW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-16-9-8-10-19(11-16)37(32,33)29-15-18(14-27-22(30)35-24(2,3)4)34-21-20(29)12-17(13-26-21)28-23(31)36-25(5,6)7/h8-13,18H,14-15H2,1-7H3,(H,27,30)(H,28,31)/t18-/m0/s1.

What are the key properties of tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate has a molecular weight of 534.64 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-(3-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydropyrido[2,3-b][1,4]oxazin-3-yl]methyl]carbamate is sourced from PubChem (CID 118033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).