3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid

C12H13N5O3 — CID 81369358

IUPAC3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Cn2cnnn2)cc1
InChIInChI=1S/C12H13N5O3/c18-11(7-17-8-13-15-16-17)14-10-4-1-9(2-5-10)3-6-12(19)20/h1-2,4-5,8H,3,6-7H2,(H,14,18)(H,19,20)
InChIKeyCGBXIZDKHOPTSW-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.33
Rot. Bonds6

About 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid

3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 81369358) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID81369358
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Cn2cnnn2)cc1
InChIInChI=1S/C12H13N5O3/c18-11(7-17-8-13-15-16-17)14-10-4-1-9(2-5-10)3-6-12(19)20/h1-2,4-5,8H,3,6-7H2,(H,14,18)(H,19,20)
InChIKeyCGBXIZDKHOPTSW-UHFFFAOYSA-N
XLogP0.33
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-2-(tetrazol-1-yl)acetamide
CID 24977364
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
N-[4-(diethylamino)phenyl]-2-(tetrazol-1-yl)acetamide
CID 78776629
N-propan-2-yl-4-[[2-(tetrazol-1-yl)acetyl]amino]benzamide
CID 60533950
4-phenyl-1-(tetrazol-1-yl)butan-2-one
CID 25141638
N-(3-hydroxy-4-methylphenyl)-2-(tetrazol-1-yl)acetamide
CID 64795132
3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 81366961
propan-2-yl 4-[[2-(tetrazol-1-yl)acetyl]amino]benzoate
CID 17404193
N-(3-hydroxyphenyl)-2-(tetrazol-1-yl)acetamide
CID 28739859
N-(4-acetamidophenyl)-3-(tetrazol-1-yl)propanamide
CID 5297376
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid (CID 81369358) is 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)Cn2cnnn2)cc1.
What is the InChIKey of 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is CGBXIZDKHOPTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-11(7-17-8-13-15-16-17)14-10-4-1-9(2-5-10)3-6-12(19)20/h1-2,4-5,8H,3,6-7H2,(H,14,18)(H,19,20).
What are the key properties of 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 275.27 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 81369358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).