2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid

C19H28N2O4 — CID 66739290

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
SMILESCCCCCCCC(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C8H16O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-3-4-5-6-7-8(9)10/h1-4,6,9,13H,5,12H2,(H,14,15);2-7H2,1H3,(H,9,10)
InChIKeyAVKIHPZWSJNLBR-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.55
Rot. Bonds9

About 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid

2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid (PubChem CID 66739290) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
PubChem CID66739290
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
SMILESCCCCCCCC(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C8H16O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-3-4-5-6-7-8(9)10/h1-4,6,9,13H,5,12H2,(H,14,15);2-7H2,1H3,(H,9,10)
InChIKeyAVKIHPZWSJNLBR-UHFFFAOYSA-N
XLogP3.55
TPSA116.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid (CID 66739290) is 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid is CCCCCCCC(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid?
The InChIKey is AVKIHPZWSJNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C8H16O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-3-4-5-6-7-8(9)10/h1-4,6,9,13H,5,12H2,(H,14,15);2-7H2,1H3,(H,9,10).
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid?
2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.55, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid is sourced from PubChem (CID 66739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).