ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate

C20H20ClN5O3 — CID 7330971

IUPACethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIInChI=1S/C20H20ClN5O3/c1-2-29-19(28)12-17(14-6-4-3-5-7-14)22-18(27)13-26-24-20(23-25-26)15-8-10-16(21)11-9-15/h3-11,17H,2,12-13H2,1H3,(H,22,27)/t17-/m1/s1
InChIKeyXBEXWIUSNVTRMC-QGZVFWFLSA-N
MW413.87 g/mol
LogP2.80
Rot. Bonds8

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

ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 7330971) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID7330971
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Nameethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1
InChIInChI=1S/C20H20ClN5O3/c1-2-29-19(28)12-17(14-6-4-3-5-7-14)22-18(27)13-26-24-20(23-25-26)15-8-10-16(21)11-9-15/h3-11,17H,2,12-13H2,1H3,(H,22,27)/t17-/m1/s1
InChIKeyXBEXWIUSNVTRMC-QGZVFWFLSA-N
XLogP2.80
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 40774257
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5295418
ethyl 3-(4-methoxyphenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5296511
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 4976813
ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 42584056
N-[(1R)-1-(4-methylphenyl)propyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465586
N-[(1S)-1-(4-methylphenyl)propyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465585
N-[(1R)-1-phenylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589016
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713103
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 4804867
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide
CID 46608299
2-[5-(2-methylphenyl)tetrazol-2-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 7519252

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate (CID 7330971) is ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate is CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is XBEXWIUSNVTRMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-2-29-19(28)12-17(14-6-4-3-5-7-14)22-18(27)13-26-24-20(23-25-26)15-8-10-16(21)11-9-15/h3-11,17H,2,12-13H2,1H3,(H,22,27)/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate?
ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 413.87 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7330971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).