3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid

C12H12ClN5O3 — CID 139722485

IUPAC3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid
SMILESNC(CC(=O)O)C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O3/c13-8-4-2-1-3-7(8)12-15-17-18(16-12)6-10(19)9(14)5-11(20)21/h1-4,9H,5-6,14H2,(H,20,21)
InChIKeyUTNOFOXVNOVPIG-UHFFFAOYSA-N
MW309.71 g/mol
LogP0.36
Rot. Bonds6

About 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid

3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid (PubChem CID 139722485) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid
PubChem CID139722485
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid
SMILESNC(CC(=O)O)C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C12H12ClN5O3/c13-8-4-2-1-3-7(8)12-15-17-18(16-12)6-10(19)9(14)5-11(20)21/h1-4,9H,5-6,14H2,(H,20,21)
InChIKeyUTNOFOXVNOVPIG-UHFFFAOYSA-N
XLogP0.36
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(2-chlorophenyl)tetrazol-2-yl]acetate
CID 6922149
5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxo-3-(4-phenylbutanethioylamino)pentanoic acid
CID 19707163
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-methyl-N-phenylacetamide
CID 4810015
N-[(2S)-butan-2-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 7634924
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 4810024
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8685781
2-benzyl-5-(2-chlorophenyl)tetrazole
CID 4809386
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 4804867
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7350524
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7350531
5-(2-chlorophenyl)-2-(2-phenylethyl)tetrazole
CID 8685521

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid?
The IUPAC name of 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid (CID 139722485) is 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid is NC(CC(=O)O)C(=O)Cn1nnc(-c2ccccc2Cl)n1.
What is the InChIKey of 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid?
The InChIKey is UTNOFOXVNOVPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c13-8-4-2-1-3-7(8)12-15-17-18(16-12)6-10(19)9(14)5-11(20)21/h1-4,9H,5-6,14H2,(H,20,21).
What are the key properties of 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid?
3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid has a molecular weight of 309.71 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[5-(2-chlorophenyl)tetrazol-2-yl]-4-oxopentanoic acid is sourced from PubChem (CID 139722485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).