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

C12H15N5O3S — CID 64670550

IUPAC3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C12H15N5O3S/c1-12(2,6-10(19)20)13-9(18)7-17-15-11(14-16-17)8-4-3-5-21-8/h3-5H,6-7H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyHXXIMHQFWOLBET-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.77
Rot. Bonds6

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

3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid (PubChem CID 64670550) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid
PubChem CID64670550
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C12H15N5O3S/c1-12(2,6-10(19)20)13-9(18)7-17-15-11(14-16-17)8-4-3-5-21-8/h3-5H,6-7H2,1-2H3,(H,13,18)(H,19,20)
InChIKeyHXXIMHQFWOLBET-UHFFFAOYSA-N
XLogP0.77
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 43354422
3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]propanoic acid
CID 43354761
N-(6-hydroxyhexyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 107843843
N-(5-hydroxypentyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 107318928
N-(1-hydroxybutan-2-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 43393225
N-(2-ethylphenyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 646110
N-(cyclopropylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 856765
1-[[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449963
N-(2,3-dihydroxypropyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 66175567
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090
N-(1H-pyrazol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 61393718
2-chloro-N'-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]benzohydrazide
CID 2744076

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid (CID 64670550) is 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)Cn1nnc(-c2cccs2)n1.
What is the InChIKey of 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid?
The InChIKey is HXXIMHQFWOLBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-12(2,6-10(19)20)13-9(18)7-17-15-11(14-16-17)8-4-3-5-21-8/h3-5H,6-7H2,1-2H3,(H,13,18)(H,19,20).
What are the key properties of 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid?
3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 64670550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).