3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid

C14H16ClN5O3 — CID 119176861

IUPAC3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
SMILESCCC(C(=O)NCCC(=O)O)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN5O3/c1-2-11(14(23)16-8-7-12(21)22)20-18-13(17-19-20)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,16,23)(H,21,22)
InChIKeyKLXJAUCEGSXPRB-UHFFFAOYSA-N
MW337.77 g/mol
LogP1.54
Rot. Bonds7

About 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid

3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid (PubChem CID 119176861) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
PubChem CID119176861
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC Name3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid
SMILESCCC(C(=O)NCCC(=O)O)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN5O3/c1-2-11(14(23)16-8-7-12(21)22)20-18-13(17-19-20)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,16,23)(H,21,22)
InChIKeyKLXJAUCEGSXPRB-UHFFFAOYSA-N
XLogP1.54
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid?
The IUPAC name of 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid (CID 119176861) is 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid is CCC(C(=O)NCCC(=O)O)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid?
The InChIKey is KLXJAUCEGSXPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-2-11(14(23)16-8-7-12(21)22)20-18-13(17-19-20)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,16,23)(H,21,22).
What are the key properties of 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid?
3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid has a molecular weight of 337.77 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoylamino]propanoic acid is sourced from PubChem (CID 119176861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).