tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H28N4O7S — CID 118180876

About tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180876) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180876
• Molecular Formula: C22H28N4O7S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.17
• IUPAC Name: tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)NC[C@H]1CN(S(=O)(=O)c2cc(C)c[nH]c2=O)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C22H28N4O7S/c1-13-8-19(20(28)24-10-13)34(30,31)26-12-16(11-23-14(2)27)32-18-7-6-15(9-17(18)26)25-21(29)33-22(3,4)5/h6-10,16H,11-12H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)/t16-/m0/s1
• InChIKey: OEIJESNQCCNFHD-INIZCTEOSA-N
• XLogP: 2.12
• TPSA: 146.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180876) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@H]1CN(S(=O)(=O)c2cc(C)c[nH]c2=O)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is OEIJESNQCCNFHD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-13-8-19(20(28)24-10-13)34(30,31)26-12-16(11-23-14(2)27)32-18-7-6-15(9-17(18)26)25-21(29)33-22(3,4)5/h6-10,16H,11-12H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)/t16-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 492.55 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(5-methyl-2-oxo-1H-pyridin-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).