2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate

C24H36N4O10 — CID 159603173

IUPAC2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate
SMILESC.C.N.NC(Cc1c[nH]c2ccccc12)C(=O)O.O.O=C(O)C(=O)Cc1c[nH]c2ccccc12.O=O.OO
InChIInChI=1S/C11H12N2O2.C11H9NO3.2CH4.H3N.H2O2.O2.H2O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9;;;;2*1-2;/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,6,12H,5H2,(H,14,15);2*1H4;1H3;1-2H;;1H2
InChIKeyVLIKWNYSJKVPSZ-UHFFFAOYSA-N
MW540.57 g/mol
LogP3.18
Rot. Bonds6

About 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate

2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate (PubChem CID 159603173) has the molecular formula C24H36N4O10 and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate
PubChem CID159603173
Molecular FormulaC24H36N4O10
Molecular Weight540.57 g/mol
Exact Mass540.24
IUPAC Name2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate
SMILESC.C.N.NC(Cc1c[nH]c2ccccc12)C(=O)O.O.O=C(O)C(=O)Cc1c[nH]c2ccccc12.O=O.OO
InChIInChI=1S/C11H12N2O2.C11H9NO3.2CH4.H3N.H2O2.O2.H2O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9;;;;2*1-2;/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,6,12H,5H2,(H,14,15);2*1H4;1H3;1-2H;;1H2
InChIKeyVLIKWNYSJKVPSZ-UHFFFAOYSA-N
XLogP3.18
TPSA290.37 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 53.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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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;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate (CID 159603173) is 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate is C.C.N.NC(Cc1c[nH]c2ccccc12)C(=O)O.O.O=C(O)C(=O)Cc1c[nH]c2ccccc12.O=O.OO.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate?
The InChIKey is VLIKWNYSJKVPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C11H9NO3.2CH4.H3N.H2O2.O2.H2O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9;;;;2*1-2;/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,6,12H,5H2,(H,14,15);2*1H4;1H3;1-2H;;1H2.
What are the key properties of 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate?
2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate has a molecular weight of 540.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)propanoic acid;azane;hydrogen peroxide;3-(1H-indol-3-yl)-2-oxopropanoic acid;methane;molecular oxygen;hydrate is sourced from PubChem (CID 159603173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).