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

C25H28N2O4S — CID 22732542

IUPAC2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H28N2O4S/c1-2-31-17-8-10-18-15(11-17)7-9-20(18)21(14-32)24(28)27-23(25(29)30)12-16-13-26-22-6-4-3-5-19(16)22/h3-6,8,10-11,13,20-21,23,26,32H,2,7,9,12,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyCSKOMJRLLWCZKY-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.95
Rot. Bonds9

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

2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22732542) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22732542
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCOc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H28N2O4S/c1-2-31-17-8-10-18-15(11-17)7-9-20(18)21(14-32)24(28)27-23(25(29)30)12-16-13-26-22-6-4-3-5-19(16)22/h3-6,8,10-11,13,20-21,23,26,32H,2,7,9,12,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyCSKOMJRLLWCZKY-UHFFFAOYSA-N
XLogP3.95
TPSA91.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22732542) is 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCOc1ccc2c(c1)CCC2C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is CSKOMJRLLWCZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-2-31-17-8-10-18-15(11-17)7-9-20(18)21(14-32)24(28)27-23(25(29)30)12-16-13-26-22-6-4-3-5-19(16)22/h3-6,8,10-11,13,20-21,23,26,32H,2,7,9,12,14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 452.58 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22732542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).