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

C21H22ClN5O4 — CID 40774257

IUPACethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(OC)cc1
InChIInChI=1S/C21H22ClN5O4/c1-3-31-20(29)12-18(14-6-10-17(30-2)11-7-14)23-19(28)13-27-25-21(24-26-27)15-4-8-16(22)9-5-15/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1
InChIKeyIIZQYSWBIPXEKD-GOSISDBHSA-N
MW443.89 g/mol
LogP2.81
Rot. Bonds9

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

ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 40774257) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID40774257
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Nameethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(OC)cc1
InChIInChI=1S/C21H22ClN5O4/c1-3-31-20(29)12-18(14-6-10-17(30-2)11-7-14)23-19(28)13-27-25-21(24-26-27)15-4-8-16(22)9-5-15/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1
InChIKeyIIZQYSWBIPXEKD-GOSISDBHSA-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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Related Compounds

ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
CID 7330971
ethyl 3-(4-methoxyphenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5296511
ethyl 3-(2-chlorophenyl)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 5295418
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
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 78866090
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 42016405
2-[5-[4-[[5-(4-chlorophenyl)tetrazol-2-yl]methyl]phenyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 1448588
2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1465884
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8588061
ethyl 2-[2-[[2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 1169416
N-(1-aminohexan-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide;hydrochloride
CID 119667427

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate (CID 40774257) is ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(OC)cc1.
What is the InChIKey of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is IIZQYSWBIPXEKD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-3-31-20(29)12-18(14-6-10-17(30-2)11-7-14)23-19(28)13-27-25-21(24-26-27)15-4-8-16(22)9-5-15/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1.
What are the key properties of ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate?
ethyl (3R)-3-[[2-[5-(4-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 (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 40774257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).