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

C14H17N5O5 — CID 119164516

IUPAC3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)Cn2cnnn2)cc1OC
InChIInChI=1S/C14H17N5O5/c1-23-11-4-3-9(5-12(11)24-2)10(6-14(21)22)16-13(20)7-19-8-15-17-18-19/h3-5,8,10H,6-7H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyALRFLCGIIOAIFN-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.02
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 119164516) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
PubChem CID119164516
Molecular FormulaC14H17N5O5
Molecular Weight335.32 g/mol
Exact Mass335.12
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)Cn2cnnn2)cc1OC
InChIInChI=1S/C14H17N5O5/c1-23-11-4-3-9(5-12(11)24-2)10(6-14(21)22)16-13(20)7-19-8-15-17-18-19/h3-5,8,10H,6-7H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyALRFLCGIIOAIFN-UHFFFAOYSA-N
XLogP0.02
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

methyl 3-(4-fluorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 71685310
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962
N-[(1S)-1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 94028872
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
(3R)-3-(3,4-dimethoxyphenyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]propanoic acid
CID 97209272
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 45432925
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid (CID 119164516) is 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)Cn2cnnn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is ALRFLCGIIOAIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5/c1-23-11-4-3-9(5-12(11)24-2)10(6-14(21)22)16-13(20)7-19-8-15-17-18-19/h3-5,8,10H,6-7H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 335.32 g/mol, XLogP of 0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119164516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).