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

C24H27F3N2O7S — CID 118191660

IUPAC(2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C[C@H](C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c1
InChIInChI=1S/C24H27F3N2O7S/c1-14-6-5-7-18(10-14)37(33,34)29-13-17(11-15(2)21(30)31)35-20-9-8-16(12-19(20)29)28-22(32)36-23(3,4)24(25,26)27/h5-10,12,15,17H,11,13H2,1-4H3,(H,28,32)(H,30,31)/t15-,17-/m0/s1
InChIKeyYXIPJKULGMFUPK-RDJZCZTQSA-N
MW544.55 g/mol
LogP4.95
Rot. Bonds7

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

(2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 118191660) has the molecular formula C24H27F3N2O7S and a molecular weight of 544.55 g/mol. Its IUPAC name is (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
PubChem CID118191660
Molecular FormulaC24H27F3N2O7S
Molecular Weight544.55 g/mol
Exact Mass544.15
IUPAC Name(2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
SMILESCc1cccc(S(=O)(=O)N2C[C@H](C[C@H](C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c1
InChIInChI=1S/C24H27F3N2O7S/c1-14-6-5-7-18(10-14)37(33,34)29-13-17(11-15(2)21(30)31)35-20-9-8-16(12-19(20)29)28-22(32)36-23(3,4)24(25,26)27/h5-10,12,15,17H,11,13H2,1-4H3,(H,28,32)(H,30,31)/t15-,17-/m0/s1
InChIKeyYXIPJKULGMFUPK-RDJZCZTQSA-N
XLogP4.95
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 118191660) is (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](C[C@H](C)C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c1.
What is the InChIKey of (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
The InChIKey is YXIPJKULGMFUPK-RDJZCZTQSA-N. The full InChI is InChI=1S/C24H27F3N2O7S/c1-14-6-5-7-18(10-14)37(33,34)29-13-17(11-15(2)21(30)31)35-20-9-8-16(12-19(20)29)28-22(32)36-23(3,4)24(25,26)27/h5-10,12,15,17H,11,13H2,1-4H3,(H,28,32)(H,30,31)/t15-,17-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?
(2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 544.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 118191660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).