[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C24H26F6N4O6S — CID 122614893

About [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614893) has the molecular formula C24H26F6N4O6S and a molecular weight of 612.55 g/mol. Its IUPAC name is [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614893
• Molecular Formula: C24H26F6N4O6S
• Molecular Weight: 612.55 g/mol
• Exact Mass: 612.15
• IUPAC Name: [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC(C)(C[C@H]1CN(S(=O)(=O)c2cncc(C(F)(F)F)c2)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1)C(N)=O
• InChI: InChI=1S/C24H26F6N4O6S/c1-21(2,19(31)35)9-15-12-33(41(38,39)16-7-13(10-32-11-16)23(25,26)27)17-8-14(5-6-18(17)40-15)34(20(36)37)22(3,4)24(28,29)30/h5-8,10-11,15H,9,12H2,1-4H3,(H2,31,35)(H,36,37)/t15-/m0/s1
• InChIKey: JFWWQOUYVSNXJQ-HNNXBMFYSA-N
• XLogP: 4.78
• TPSA: 143.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614893) is [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(C)(C[C@H]1CN(S(=O)(=O)c2cncc(C(F)(F)F)c2)c2cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc2O1)C(N)=O.

What is the InChIKey of [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is JFWWQOUYVSNXJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26F6N4O6S/c1-21(2,19(31)35)9-15-12-33(41(38,39)16-7-13(10-32-11-16)23(25,26)27)17-8-14(5-6-18(17)40-15)34(20(36)37)22(3,4)24(28,29)30/h5-8,10-11,15H,9,12H2,1-4H3,(H2,31,35)(H,36,37)/t15-/m0/s1.

What are the key properties of [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 612.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(3-amino-2,2-dimethyl-3-oxopropyl)-4-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).