methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate

C24H28ClN5O3 — CID 66999510

IUPACmethyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate
SMILESCCCc1ccc(-c2nnn(CC(C)(C)C(=O)NC(C(=O)OC)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H28ClN5O3/c1-5-8-16-11-13-17(14-12-16)21-27-29-30(28-21)15-24(2,3)23(32)26-20(22(31)33-4)18-9-6-7-10-19(18)25/h6-7,9-14,20H,5,8,15H2,1-4H3,(H,26,32)
InChIKeyOUMYTMZTEJNBJP-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.00
Rot. Bonds9

About methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate

methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate (PubChem CID 66999510) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate
PubChem CID66999510
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate
SMILESCCCc1ccc(-c2nnn(CC(C)(C)C(=O)NC(C(=O)OC)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C24H28ClN5O3/c1-5-8-16-11-13-17(14-12-16)21-27-29-30(28-21)15-24(2,3)23(32)26-20(22(31)33-4)18-9-6-7-10-19(18)25/h6-7,9-14,20H,5,8,15H2,1-4H3,(H,26,32)
InChIKeyOUMYTMZTEJNBJP-UHFFFAOYSA-N
XLogP4.00
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate (CID 66999510) is methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate is CCCc1ccc(-c2nnn(CC(C)(C)C(=O)NC(C(=O)OC)c3ccccc3Cl)n2)cc1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate?
The InChIKey is OUMYTMZTEJNBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-5-8-16-11-13-17(14-12-16)21-27-29-30(28-21)15-24(2,3)23(32)26-20(22(31)33-4)18-9-6-7-10-19(18)25/h6-7,9-14,20H,5,8,15H2,1-4H3,(H,26,32).
What are the key properties of methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate?
methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate has a molecular weight of 469.97 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[[2,2-dimethyl-3-[5-(4-propylphenyl)tetrazol-2-yl]propanoyl]amino]acetate is sourced from PubChem (CID 66999510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).