2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid

C19H23F3N2O5 — CID 131990525

About 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid

2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 131990525) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 131990525
• Molecular Formula: C19H23F3N2O5
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.16
• IUPAC Name: 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)NC[C@H](CC(C(=O)O)C1CC1)O2)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O5/c1-18(2,19(20,21)22)29-17(27)24-11-5-6-15-14(7-11)23-9-12(28-15)8-13(16(25)26)10-3-4-10/h5-7,10,12-13,23H,3-4,8-9H2,1-2H3,(H,24,27)(H,25,26)/t12-,13?/m0/s1
• InChIKey: FEAWUSXAMKZVHI-UEWDXFNNSA-N
• XLogP: 4.25
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid (CID 131990525) is 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid is CC(C)(OC(=O)Nc1ccc2c(c1)NC[C@H](CC(C(=O)O)C1CC1)O2)C(F)(F)F.

What is the InChIKey of 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is FEAWUSXAMKZVHI-UEWDXFNNSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-18(2,19(20,21)22)29-17(27)24-11-5-6-15-14(7-11)23-9-12(28-15)8-13(16(25)26)10-3-4-10/h5-7,10,12-13,23H,3-4,8-9H2,1-2H3,(H,24,27)(H,25,26)/t12-,13?/m0/s1.

What are the key properties of 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid?

2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 416.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 131990525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).