methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate

C14H17N5O4 — CID 24519768

IUPACmethyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C14H17N5O4/c1-23-13(21)8-5-9-15-12(20)10-18-14(22)19(17-16-18)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,20)
InChIKeyKTKPJMIOFSWGAP-UHFFFAOYSA-N
MW319.32 g/mol
LogP-0.50
Rot. Bonds7

About methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate

methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate (PubChem CID 24519768) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate
PubChem CID24519768
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Namemethyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)Cn1nnn(-c2ccccc2)c1=O
InChIInChI=1S/C14H17N5O4/c1-23-13(21)8-5-9-15-12(20)10-18-14(22)19(17-16-18)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,20)
InChIKeyKTKPJMIOFSWGAP-UHFFFAOYSA-N
XLogP-0.50
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate (CID 24519768) is methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate is COC(=O)CCCNC(=O)Cn1nnn(-c2ccccc2)c1=O.
What is the InChIKey of methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate?
The InChIKey is KTKPJMIOFSWGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-23-13(21)8-5-9-15-12(20)10-18-14(22)19(17-16-18)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,20).
What are the key properties of methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate?
methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate has a molecular weight of 319.32 g/mol, XLogP of -0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-oxo-4-phenyltetrazol-1-yl)acetyl]amino]butanoate is sourced from PubChem (CID 24519768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).