(2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

C26H29F3N2O7S — CID 118191658

IUPAC(2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESC[C@H](C[C@H]1CN(S(=O)(=O)c2cccc(C3CC3)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C26H29F3N2O7S/c1-15(23(32)33)11-19-14-31(39(35,36)20-6-4-5-17(12-20)16-7-8-16)21-13-18(9-10-22(21)37-19)30-24(34)38-25(2,3)26(27,28)29/h4-6,9-10,12-13,15-16,19H,7-8,11,14H2,1-3H3,(H,30,34)(H,32,33)/t15-,19+/m1/s1
InChIKeyMHRJPEMOLWOENZ-BEFAXECRSA-N
MW570.59 g/mol
LogP5.52
Rot. Bonds8

About (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

(2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (PubChem CID 118191658) has the molecular formula C26H29F3N2O7S and a molecular weight of 570.59 g/mol. Its IUPAC name is (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
PubChem CID118191658
Molecular FormulaC26H29F3N2O7S
Molecular Weight570.59 g/mol
Exact Mass570.16
IUPAC Name(2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESC[C@H](C[C@H]1CN(S(=O)(=O)c2cccc(C3CC3)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O
InChIInChI=1S/C26H29F3N2O7S/c1-15(23(32)33)11-19-14-31(39(35,36)20-6-4-5-17(12-20)16-7-8-16)21-13-18(9-10-22(21)37-19)30-24(34)38-25(2,3)26(27,28)29/h4-6,9-10,12-13,15-16,19H,7-8,11,14H2,1-3H3,(H,30,34)(H,32,33)/t15-,19+/m1/s1
InChIKeyMHRJPEMOLWOENZ-BEFAXECRSA-N
XLogP5.52
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (CID 118191658) is (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is C[C@H](C[C@H]1CN(S(=O)(=O)c2cccc(C3CC3)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1)C(=O)O.
What is the InChIKey of (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The InChIKey is MHRJPEMOLWOENZ-BEFAXECRSA-N. The full InChI is InChI=1S/C26H29F3N2O7S/c1-15(23(32)33)11-19-14-31(39(35,36)20-6-4-5-17(12-20)16-7-8-16)21-13-18(9-10-22(21)37-19)30-24(34)38-25(2,3)26(27,28)29/h4-6,9-10,12-13,15-16,19H,7-8,11,14H2,1-3H3,(H,30,34)(H,32,33)/t15-,19+/m1/s1.
What are the key properties of (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
(2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid has a molecular weight of 570.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2S)-4-(3-cyclopropylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118191658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).