(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid

C26H24N2O3S — CID 24776314

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H24N2O3S/c29-25(22(16-32)19-10-6-9-18(13-19)17-7-2-1-3-8-17)28-24(26(30)31)14-20-15-27-23-12-5-4-11-21(20)23/h1-13,15,22,24,27,32H,14,16H2,(H,28,29)(H,30,31)/t22?,24-/m0/s1
InChIKeyFCBRDLHNEHOMLV-GITCGBDTSA-N
MW444.56 g/mol
LogP4.66
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 24776314) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID24776314
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H24N2O3S/c29-25(22(16-32)19-10-6-9-18(13-19)17-7-2-1-3-8-17)28-24(26(30)31)14-20-15-27-23-12-5-4-11-21(20)23/h1-13,15,22,24,27,32H,14,16H2,(H,28,29)(H,30,31)/t22?,24-/m0/s1
InChIKeyFCBRDLHNEHOMLV-GITCGBDTSA-N
XLogP4.66
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71471629
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458333
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145453560
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239425
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 18255760
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18235462
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18486612
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 145458509
3-amino-4-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248178

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid (CID 24776314) is (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)c1cccc(-c2ccccc2)c1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is FCBRDLHNEHOMLV-GITCGBDTSA-N. The full InChI is InChI=1S/C26H24N2O3S/c29-25(22(16-32)19-10-6-9-18(13-19)17-7-2-1-3-8-17)28-24(26(30)31)14-20-15-27-23-12-5-4-11-21(20)23/h1-13,15,22,24,27,32H,14,16H2,(H,28,29)(H,30,31)/t22?,24-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 444.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 24776314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).