3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid

C13H17NO3 — CID 166125565

IUPAC3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)ccc2c1CC(N)C2
InChIInChI=1S/C13H17NO3/c1-17-13-8(4-5-12(15)16)2-3-9-6-10(14)7-11(9)13/h2-3,10H,4-7,14H2,1H3,(H,15,16)
InChIKeySDCYQJIWCUEDJQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.14
Rot. Bonds4

About 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid

3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 166125565) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID166125565
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESCOc1c(CCC(=O)O)ccc2c1CC(N)C2
InChIInChI=1S/C13H17NO3/c1-17-13-8(4-5-12(15)16)2-3-9-6-10(14)7-11(9)13/h2-3,10H,4-7,14H2,1H3,(H,15,16)
InChIKeySDCYQJIWCUEDJQ-UHFFFAOYSA-N
XLogP1.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The IUPAC name of 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 166125565) is 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid is COc1c(CCC(=O)O)ccc2c1CC(N)C2.
What is the InChIKey of 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is SDCYQJIWCUEDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13-8(4-5-12(15)16)2-3-9-6-10(14)7-11(9)13/h2-3,10H,4-7,14H2,1H3,(H,15,16).
What are the key properties of 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 166125565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).