2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid

C24H23N3O5S — CID 135260995

IUPAC2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c(Oc4ccc(CC(N)C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-15-3-9-19(10-4-15)33(30,31)27-14-16(2)22-21(11-12-26-23(22)27)32-18-7-5-17(6-8-18)13-20(25)24(28)29/h3-12,14,20H,13,25H2,1-2H3,(H,28,29)
InChIKeyBZSVHIBKELPNOW-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.64
Rot. Bonds7

About 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid

2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid (PubChem CID 135260995) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid
PubChem CID135260995
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C)c3c(Oc4ccc(CC(N)C(=O)O)cc4)ccnc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-15-3-9-19(10-4-15)33(30,31)27-14-16(2)22-21(11-12-26-23(22)27)32-18-7-5-17(6-8-18)13-20(25)24(28)29/h3-12,14,20H,13,25H2,1-2H3,(H,28,29)
InChIKeyBZSVHIBKELPNOW-UHFFFAOYSA-N
XLogP3.64
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
CID 135261177
methyl 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
CID 135275412
(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
CID 174438155
methyl 3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135261135
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
N-[3-fluoro-4-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]acetamide
CID 59740986
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871
1-[3,5-difluoro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea
CID 137361999
1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 24801532
2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117365060

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid (CID 135260995) is 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid is Cc1ccc(S(=O)(=O)n2cc(C)c3c(Oc4ccc(CC(N)C(=O)O)cc4)ccnc32)cc1.
What is the InChIKey of 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid?
The InChIKey is BZSVHIBKELPNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-15-3-9-19(10-4-15)33(30,31)27-14-16(2)22-21(11-12-26-23(22)27)32-18-7-5-17(6-8-18)13-20(25)24(28)29/h3-12,14,20H,13,25H2,1-2H3,(H,28,29).
What are the key properties of 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid?
2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid has a molecular weight of 465.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 135260995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).