3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid

C8H12N4O4S — CID 79630235

IUPAC3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1nnnn1CC(=O)O)C(=O)O
InChIInChI=1S/C8H12N4O4S/c1-8(2,6(15)16)4-17-7-9-10-11-12(7)3-5(13)14/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZBPSORHUHLMSOZ-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.04
Rot. Bonds6

About 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid

3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid (PubChem CID 79630235) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid
PubChem CID79630235
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1nnnn1CC(=O)O)C(=O)O
InChIInChI=1S/C8H12N4O4S/c1-8(2,6(15)16)4-17-7-9-10-11-12(7)3-5(13)14/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZBPSORHUHLMSOZ-UHFFFAOYSA-N
XLogP-0.04
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-methylsulfanyltetrazol-1-yl)acetic acid
CID 20670743
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79630021
3-(1-cyclopentyltetrazol-5-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79629924
2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]acetic acid
CID 56983415
methyl 2-[5-(2-hydroxy-2,3-dimethylbutyl)sulfanyltetrazol-1-yl]acetate
CID 114491446
2,2-dimethyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 79628956
2-[5-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanyltetrazol-1-yl]acetic acid
CID 106988381
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
2-[5-[2-[4-[hydroxy(methyl)arsanyl]anilino]-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 157270156
2-[5-[(2-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetic acid
CID 112651716
2-[1-(4-methoxy-2,2-dimethylbutyl)tetrazol-5-yl]sulfanylacetic acid
CID 114125789
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114598465

Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid (CID 79630235) is 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid is CC(C)(CSc1nnnn1CC(=O)O)C(=O)O.
What is the InChIKey of 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid?
The InChIKey is ZBPSORHUHLMSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-8(2,6(15)16)4-17-7-9-10-11-12(7)3-5(13)14/h3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid?
3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid has a molecular weight of 260.27 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)tetrazol-5-yl]sulfanyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79630235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).