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

C27H48N2O2P+ — CID 174977427

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H36P.C11H12N2O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h5-16H2,1-4H3;1-4,6,9,13H,5,12H2,(H,14,15)/q+1;
InChIKeyHKPSRIIXZRYYRO-UHFFFAOYSA-N
MW463.67 g/mol
LogP7.33
Rot. Bonds15

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

2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium (PubChem CID 174977427) has the molecular formula C27H48N2O2P+ and a molecular weight of 463.67 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium
PubChem CID174977427
Molecular FormulaC27H48N2O2P+
Molecular Weight463.67 g/mol
Exact Mass463.34
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H36P.C11H12N2O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h5-16H2,1-4H3;1-4,6,9,13H,5,12H2,(H,14,15)/q+1;
InChIKeyHKPSRIIXZRYYRO-UHFFFAOYSA-N
XLogP7.33
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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;tetrabutylphosphanium?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium (CID 174977427) is 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium?
The InChIKey is HKPSRIIXZRYYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C11H12N2O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h5-16H2,1-4H3;1-4,6,9,13H,5,12H2,(H,14,15)/q+1;.
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium?
2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium has a molecular weight of 463.67 g/mol, XLogP of 7.33, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium is sourced from PubChem (CID 174977427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).