ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate

C21H22ClN5O4 — CID 5295401

IUPACethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2Cl)n1)c1ccc(OC)cc1
InChIInChI=1S/C21H22ClN5O4/c1-3-31-20(29)12-18(14-8-10-15(30-2)11-9-14)23-19(28)13-27-25-21(24-26-27)16-6-4-5-7-17(16)22/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)
InChIKeySVGYKBQUAYXOFU-UHFFFAOYSA-N
MW443.89 g/mol
LogP2.81
Rot. Bonds9

About ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate

ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 5295401) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID5295401
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Nameethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2Cl)n1)c1ccc(OC)cc1
InChIInChI=1S/C21H22ClN5O4/c1-3-31-20(29)12-18(14-8-10-15(30-2)11-9-14)23-19(28)13-27-25-21(24-26-27)16-6-4-5-7-17(16)22/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)
InChIKeySVGYKBQUAYXOFU-UHFFFAOYSA-N
XLogP2.81
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (CID 5295401) is ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)Cn1nnc(-c2ccccc2Cl)n1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is SVGYKBQUAYXOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-3-31-20(29)12-18(14-8-10-15(30-2)11-9-14)23-19(28)13-27-25-21(24-26-27)16-6-4-5-7-17(16)22/h4-11,18H,3,12-13H2,1-2H3,(H,23,28).
What are the key properties of ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 443.89 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[5-(2-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 5295401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).