3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid

C12H15N5O3S — CID 81065022

IUPAC3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid
SMILESCC(CNC(=O)Cn1nnc(-c2ccsc2)n1)CC(=O)O
InChIInChI=1S/C12H15N5O3S/c1-8(4-11(19)20)5-13-10(18)6-17-15-12(14-16-17)9-2-3-21-7-9/h2-3,7-8H,4-6H2,1H3,(H,13,18)(H,19,20)
InChIKeyZQITUVWRXSRJNR-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.63
Rot. Bonds7

About 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid

3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid (PubChem CID 81065022) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid
PubChem CID81065022
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid
SMILESCC(CNC(=O)Cn1nnc(-c2ccsc2)n1)CC(=O)O
InChIInChI=1S/C12H15N5O3S/c1-8(4-11(19)20)5-13-10(18)6-17-15-12(14-16-17)9-2-3-21-7-9/h2-3,7-8H,4-6H2,1H3,(H,13,18)(H,19,20)
InChIKeyZQITUVWRXSRJNR-UHFFFAOYSA-N
XLogP0.63
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-(2-ethylbutyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 115612942
N-(5-hydroxy-4-methylpentyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 103862002
4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid
CID 43245246
N-(2-hydroxyethyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 43416200
N-methoxy-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 60709492
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128343
2-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]oxyacetic acid
CID 63912512
N-[(E)-pent-3-enyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 115628398
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128298
N-(5-hydroxypentyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 107318628
methyl 4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]benzoate
CID 9128050
N-[1-(hydroxymethyl)cyclobutyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 115878438

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid (CID 81065022) is 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid is CC(CNC(=O)Cn1nnc(-c2ccsc2)n1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid?
The InChIKey is ZQITUVWRXSRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-8(4-11(19)20)5-13-10(18)6-17-15-12(14-16-17)9-2-3-21-7-9/h2-3,7-8H,4-6H2,1H3,(H,13,18)(H,19,20).
What are the key properties of 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid?
3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 81065022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).