(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C27H28N4O7S — CID 135261119

IUPAC(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Oc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc4)ncnc32)cc1
InChIInChI=1S/C27H28N4O7S/c1-17-5-11-20(12-6-17)39(35,36)31-14-13-21-23(31)28-16-29-24(21)37-19-9-7-18(8-10-19)15-22(25(32)33)30-26(34)38-27(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1
InChIKeyFTDDGXYYTSTWFG-QFIPXVFZSA-N
MW552.61 g/mol
LogP4.29
Rot. Bonds8

About (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 135261119) has the molecular formula C27H28N4O7S and a molecular weight of 552.61 g/mol. Its IUPAC name is (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID135261119
Molecular FormulaC27H28N4O7S
Molecular Weight552.61 g/mol
Exact Mass552.17
IUPAC Name(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(Oc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc4)ncnc32)cc1
InChIInChI=1S/C27H28N4O7S/c1-17-5-11-20(12-6-17)39(35,36)31-14-13-21-23(31)28-16-29-24(21)37-19-9-7-18(8-10-19)15-22(25(32)33)30-26(34)38-27(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1
InChIKeyFTDDGXYYTSTWFG-QFIPXVFZSA-N
XLogP4.29
TPSA149.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

methyl 3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135261135
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
CID 135273360
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
(2S)-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 6455010
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
CID 135261177
tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 165404855
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 135261119) is (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(S(=O)(=O)n2ccc3c(Oc4ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc4)ncnc32)cc1.
What is the InChIKey of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FTDDGXYYTSTWFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N4O7S/c1-17-5-11-20(12-6-17)39(35,36)31-14-13-21-23(31)28-16-29-24(21)37-19-9-7-18(8-10-19)15-22(25(32)33)30-26(34)38-27(2,3)4/h5-14,16,22H,15H2,1-4H3,(H,30,34)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 552.61 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 135261119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).