2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium

C11H16N2O4 — CID 18808

IUPAC2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium
SMILESO=C([O-])C(=O)O.[NH3+]NCCCc1ccccc1
InChIInChI=1S/C9H14N2.C2H2O4/c10-11-8-4-7-9-5-2-1-3-6-9;3-1(4)2(5)6/h1-3,5-6,11H,4,7-8,10H2;(H,3,4)(H,5,6)
InChIKeyVPUZERUZQXMPEY-UHFFFAOYSA-N
MW240.26 g/mol
LogP-1.81
Rot. Bonds4

About 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium

2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium (PubChem CID 18808) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium
PubChem CID18808
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium
SMILESO=C([O-])C(=O)O.[NH3+]NCCCc1ccccc1
InChIInChI=1S/C9H14N2.C2H2O4/c10-11-8-4-7-9-5-2-1-3-6-9;3-1(4)2(5)6/h1-3,5-6,11H,4,7-8,10H2;(H,3,4)(H,5,6)
InChIKeyVPUZERUZQXMPEY-UHFFFAOYSA-N
XLogP-1.81
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium (CID 18808) is 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium is O=C([O-])C(=O)O.[NH3+]NCCCc1ccccc1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium?
The InChIKey is VPUZERUZQXMPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C2H2O4/c10-11-8-4-7-9-5-2-1-3-6-9;3-1(4)2(5)6/h1-3,5-6,11H,4,7-8,10H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium?
2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium has a molecular weight of 240.26 g/mol, XLogP of -1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;(3-phenylpropylamino)azanium is sourced from PubChem (CID 18808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).