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

C23H24N2O3S — CID 10454147

IUPAC(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)C1CCc2ccccc21
InChIInChI=1S/C23H24N2O3S/c26-22(19(13-29)18-10-9-14-5-1-2-6-16(14)18)25-21(23(27)28)11-15-12-24-20-8-4-3-7-17(15)20/h1-8,12,18-19,21,24,29H,9-11,13H2,(H,25,26)(H,27,28)/t18?,19-,21-/m0/s1
InChIKeyAXECOZSOSVNVEZ-ZDZADGERSA-N
MW408.52 g/mol
LogP3.56
Rot. Bonds7

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

(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10454147) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID10454147
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)C1CCc2ccccc21
InChIInChI=1S/C23H24N2O3S/c26-22(19(13-29)18-10-9-14-5-1-2-6-16(14)18)25-21(23(27)28)11-15-12-24-20-8-4-3-7-17(15)20/h1-8,12,18-19,21,24,29H,9-11,13H2,(H,25,26)(H,27,28)/t18?,19-,21-/m0/s1
InChIKeyAXECOZSOSVNVEZ-ZDZADGERSA-N
XLogP3.56
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.56
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)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
CID 10455810
2-[[2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(5-methyl-1H-indol-3-yl)propanoic acid
CID 22732588
(2S)-2-[[(2S)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoic acid
CID 11248793
(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
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
(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145453560
(2R)-2-[[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 125131570
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
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18256040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 10454147) is (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)C1CCc2ccccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is AXECOZSOSVNVEZ-ZDZADGERSA-N. The full InChI is InChI=1S/C23H24N2O3S/c26-22(19(13-29)18-10-9-14-5-1-2-6-16(14)18)25-21(23(27)28)11-15-12-24-20-8-4-3-7-17(15)20/h1-8,12,18-19,21,24,29H,9-11,13H2,(H,25,26)(H,27,28)/t18?,19-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 408.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10454147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).