acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate

C13H18N2O5 — CID 27065

IUPACacetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate
SMILESCC(=O)N[NH2+]CCCc1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C11H16N2O.C2H2O4/c1-10(14)13-12-9-5-8-11-6-3-2-4-7-11;3-1(4)2(5)6/h2-4,6-7,12H,5,8-9H2,1H3,(H,13,14);(H,3,4)(H,5,6)
InChIKeyAFDFLYDVRPFYLR-UHFFFAOYSA-N
MW282.30 g/mol
LogP-1.95
Rot. Bonds5

About acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate

acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate (PubChem CID 27065) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Nameacetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate
PubChem CID27065
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameacetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate
SMILESCC(=O)N[NH2+]CCCc1ccccc1.O=C([O-])C(=O)O
InChIInChI=1S/C11H16N2O.C2H2O4/c1-10(14)13-12-9-5-8-11-6-3-2-4-7-11;3-1(4)2(5)6/h2-4,6-7,12H,5,8-9H2,1H3,(H,13,14);(H,3,4)(H,5,6)
InChIKeyAFDFLYDVRPFYLR-UHFFFAOYSA-N
XLogP-1.95
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Acetylphenelzine
CID 129645
Benzylhydrazinium oxalate (1:1)
CID 13000183
Mebanazine oxalate
CID 16472
Hydrazine, 1-acetyl-2-(3-phenylpropyl)-
CID 27066
Hydrazine, (alpha-methylphenethyl)-, oxalate (1:1)
CID 15622
Hydrazine, (3-phenylpropyl)-, ethanedioate (1:1)
CID 18808
Hydrazine, (1-methyl-3-phenylpropyl)-, ethanedioate (1:1)
CID 28621
Hydrazine, (1-methyl-5-phenylpentyl)-, oxalate (1:1)
CID 28623
Carbazic acid, 3-phenethyl-, (2-hydroxyethyl) ester
CID 50475
Hydrazine, (p-fluoro-alpha-methylbenzyl)-, oxalate
CID 53243
Oxalic acid--(1-phenylpropyl)hydrazine (1/1)
CID 53245
1-Acetyl-2-(1-methyl-2-phenylethyl)hydrazine
CID 194983

Frequently Asked Questions

What is the IUPAC name of acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate (CID 27065) is acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate is CC(=O)N[NH2+]CCCc1ccccc1.O=C([O-])C(=O)O.
What is the InChIKey of acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate?
The InChIKey is AFDFLYDVRPFYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.C2H2O4/c1-10(14)13-12-9-5-8-11-6-3-2-4-7-11;3-1(4)2(5)6/h2-4,6-7,12H,5,8-9H2,1H3,(H,13,14);(H,3,4)(H,5,6).
What are the key properties of acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate?
acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate has a molecular weight of 282.30 g/mol, XLogP of -1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido(3-phenylpropyl)azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 27065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).