3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid

C8H10N6O3 — CID 117097861

IUPAC3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid
SMILESN#CCn1nnnc1CC(=O)NCCC(=O)O
InChIInChI=1S/C8H10N6O3/c9-2-4-14-6(11-12-13-14)5-7(15)10-3-1-8(16)17/h1,3-5H2,(H,10,15)(H,16,17)
InChIKeyHIFPUJCRVISFED-UHFFFAOYSA-N
MW238.21 g/mol
LogP-1.67
Rot. Bonds6

About 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid

3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 117097861) has the molecular formula C8H10N6O3 and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid
PubChem CID117097861
Molecular FormulaC8H10N6O3
Molecular Weight238.21 g/mol
Exact Mass238.08
IUPAC Name3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid
SMILESN#CCn1nnnc1CC(=O)NCCC(=O)O
InChIInChI=1S/C8H10N6O3/c9-2-4-14-6(11-12-13-14)5-7(15)10-3-1-8(16)17/h1,3-5H2,(H,10,15)(H,16,17)
InChIKeyHIFPUJCRVISFED-UHFFFAOYSA-N
XLogP-1.67
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[1-(3-oxobutyl)tetrazol-5-yl]acetyl]amino]propanoic acid
CID 117097881
3-[[2-(1-propan-2-yltetrazol-5-yl)acetyl]amino]propanoic acid
CID 117097862
N-butyl-2-(1-methyltetrazol-5-yl)acetamide
CID 110496861
N-[4-[1-(cyanomethyl)tetrazol-5-yl]phenyl]acetamide
CID 84759174
3-[[2-(1,3-oxazol-4-yl)acetyl]amino]propanoic acid
CID 83617873
3-[3-[(2-phenylacetyl)amino]propanoylamino]propanoic acid
CID 119177045
3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]propanoic acid
CID 43354849
3-[1-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]propanoic acid
CID 84758832
3-[1-(cyclopentylmethyl)tetrazol-5-yl]propanoic acid
CID 84689166
2-(1-nonyltetrazol-5-yl)acetic acid
CID 162532459
4-[5-[(2-fluorophenyl)methyl]tetrazol-1-yl]butanoic acid
CID 66047470
1-[2-[2-(2-carboxyethylamino)-2-oxoethyl]phenyl]propan-2-ylideneoxidanium
CID 163432580

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid (CID 117097861) is 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid is N#CCn1nnnc1CC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is HIFPUJCRVISFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O3/c9-2-4-14-6(11-12-13-14)5-7(15)10-3-1-8(16)17/h1,3-5H2,(H,10,15)(H,16,17).
What are the key properties of 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid?
3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 238.21 g/mol, XLogP of -1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(cyanomethyl)tetrazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 117097861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).