(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid

C28H23N3O6S — CID 122177385

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H23N3O6S/c1-17-10-12-19(13-11-17)38(36,37)31-16-22(21-7-3-5-9-25(21)31)26(32)27(33)30-24(28(34)35)14-18-15-29-23-8-4-2-6-20(18)23/h2-13,15-16,24,29H,14H2,1H3,(H,30,33)(H,34,35)/t24-/m0/s1
InChIKeyYQBGIYDQROGXLK-DEOSSOPVSA-N
MW529.57 g/mol
LogP3.66
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid (PubChem CID 122177385) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid
PubChem CID122177385
Molecular FormulaC28H23N3O6S
Molecular Weight529.57 g/mol
Exact Mass529.13
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H23N3O6S/c1-17-10-12-19(13-11-17)38(36,37)31-16-22(21-7-3-5-9-25(21)31)26(32)27(33)30-24(28(34)35)14-18-15-29-23-8-4-2-6-20(18)23/h2-13,15-16,24,29H,14H2,1H3,(H,30,33)(H,34,35)/t24-/m0/s1
InChIKeyYQBGIYDQROGXLK-DEOSSOPVSA-N
XLogP3.66
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid (CID 122177385) is (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid?
The InChIKey is YQBGIYDQROGXLK-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-17-10-12-19(13-11-17)38(36,37)31-16-22(21-7-3-5-9-25(21)31)26(32)27(33)30-24(28(34)35)14-18-15-29-23-8-4-2-6-20(18)23/h2-13,15-16,24,29H,14H2,1H3,(H,30,33)(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid has a molecular weight of 529.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoic acid is sourced from PubChem (CID 122177385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).