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'}

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Related Compounds

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CID 2029766
Ethyl [1-(anilinocarbonyl)-3-oxo-2-piperazinyl]acetate
CID 2967805
(3-Oxo-1-phenylcarbamoyl-piperazin-2-yl)-acetic acid methyl ester
CID 656047
methyl 3-[N-(2,3-dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)carbamoyl]propanoate
CID 726384
methyl 1-[2-[4-(2-amino-2-oxoethyl)-5-oxotetrazol-1-yl]ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 13676751
methyl (2S,3S)-2-[[2-[4-(3-fluorophenyl)-5-oxotetrazol-1-yl]-2-oxoethyl]amino]-3-methylpentanoate
CID 160199613
N-(1-phenyl-2,3-dimethyl-4-pyrazolon-5-yl)succinamic acid methyl ester
CID 129786314
Ethyl 3-(2,4-dioxo-3-phenylimidazolidin-1-yl)-4-(phenylcarbamoylamino)butanoate
CID 134972190
Ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoylamino]acetate
CID 315841
Ethyl 4-(phenylcarbamoylamino)butanoate
CID 2308940
N-(2-methylbutan-2-yl)-2-(5-oxo-4-phenyltetrazol-1-yl)acetamide
CID 16384043
1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-YL)-3-(3-methoxypropyl)urea
CID 22430396

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).