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

C16H21N3O6 — CID 70266557

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
SMILESNC(CCC(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C5H9NO4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyQJVIIXHCXDODLV-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.39
Rot. Bonds7

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

2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid (PubChem CID 70266557) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
PubChem CID70266557
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
SMILESNC(CCC(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O2.C5H9NO4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyQJVIIXHCXDODLV-UHFFFAOYSA-N
XLogP0.39
TPSA179.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.36
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid (CID 70266557) is 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid is NC(CCC(=O)O)C(=O)O.NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?
The InChIKey is QJVIIXHCXDODLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C5H9NO4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid?
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid has a molecular weight of 351.36 g/mol, XLogP of 0.39, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid is sourced from PubChem (CID 70266557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).