(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid

C24H26N2O4S — CID 10455810

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyYJSMEONIEBYZRH-VWPQPMDRSA-N
MW438.55 g/mol
LogP3.56
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 10455810) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID10455810
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCOc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1
InChIKeyYJSMEONIEBYZRH-VWPQPMDRSA-N
XLogP3.56
TPSA91.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10454147
methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22732592
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
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[[2-[(3-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 91927906
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145453560
3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 84569182
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 24776314
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239425
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (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) is (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid is COc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is YJSMEONIEBYZRH-VWPQPMDRSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20+,22-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 10455810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).