(2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid

C25H28F4N2O7S — CID 118191862

IUPAC(2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid
SMILESCC[C@H](C[C@H]1CN(S(=O)(=O)c2ccc(F)c(C)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C25H28F4N2O7S/c1-5-15(22(32)33)11-17-13-31(39(35,36)18-7-8-19(26)14(2)10-18)20-12-16(6-9-21(20)37-17)30-23(34)38-24(3,4)25(27,28)29/h6-10,12,15,17H,5,11,13H2,1-4H3,(H,30,34)(H,32,33)/t15-,17+/m1/s1
InChIKeyAAKCTTYXHQYSTO-WBVHZDCISA-N
MW576.57 g/mol
LogP5.48
Rot. Bonds8

About (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid

(2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid (PubChem CID 118191862) has the molecular formula C25H28F4N2O7S and a molecular weight of 576.57 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid
PubChem CID118191862
Molecular FormulaC25H28F4N2O7S
Molecular Weight576.57 g/mol
Exact Mass576.16
IUPAC Name(2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid
SMILESCC[C@H](C[C@H]1CN(S(=O)(=O)c2ccc(F)c(C)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C25H28F4N2O7S/c1-5-15(22(32)33)11-17-13-31(39(35,36)18-7-8-19(26)14(2)10-18)20-12-16(6-9-21(20)37-17)30-23(34)38-24(3,4)25(27,28)29/h6-10,12,15,17H,5,11,13H2,1-4H3,(H,30,34)(H,32,33)/t15-,17+/m1/s1
InChIKeyAAKCTTYXHQYSTO-WBVHZDCISA-N
XLogP5.48
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid (CID 118191862) is (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid is CC[C@H](C[C@H]1CN(S(=O)(=O)c2ccc(F)c(C)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid?
The InChIKey is AAKCTTYXHQYSTO-WBVHZDCISA-N. The full InChI is InChI=1S/C25H28F4N2O7S/c1-5-15(22(32)33)11-17-13-31(39(35,36)18-7-8-19(26)14(2)10-18)20-12-16(6-9-21(20)37-17)30-23(34)38-24(3,4)25(27,28)29/h6-10,12,15,17H,5,11,13H2,1-4H3,(H,30,34)(H,32,33)/t15-,17+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid?
(2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid has a molecular weight of 576.57 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-(4-fluoro-3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]butanoic acid is sourced from PubChem (CID 118191862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).