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

C21H22ClN5O3 — CID 42584056

IUPACethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccccc2C)n1)c1ccccc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-3-30-20(29)12-18(16-10-6-7-11-17(16)22)23-19(28)13-27-25-21(24-26-27)15-9-5-4-8-14(15)2/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1
InChIKeyXRMJGJSNJOJCNK-GOSISDBHSA-N
MW427.89 g/mol
LogP3.11
Rot. Bonds8

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

ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate (PubChem CID 42584056) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
PubChem CID42584056
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Nameethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccccc2C)n1)c1ccccc1Cl
InChIInChI=1S/C21H22ClN5O3/c1-3-30-20(29)12-18(16-10-6-7-11-17(16)22)23-19(28)13-27-25-21(24-26-27)15-9-5-4-8-14(15)2/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1
InChIKeyXRMJGJSNJOJCNK-GOSISDBHSA-N
XLogP3.11
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate
CID 4976813
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 (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-phenylpropanoate
CID 7330971
N-[(1R)-1-(4-methylphenyl)propyl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7350149
2-[5-(2-methylphenyl)tetrazol-2-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 7519252
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 4804867
N-[(2R)-1-methoxypropan-2-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7350175
N-[(2S)-butan-2-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 7634924
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
N-[2-[(2S)-butan-2-yl]phenyl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7350235
ethyl (3R)-3-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 40774257

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate (CID 42584056) is ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate is CCOC(=O)C[C@@H](NC(=O)Cn1nnc(-c2ccccc2C)n1)c1ccccc1Cl.
What is the InChIKey of ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate?
The InChIKey is XRMJGJSNJOJCNK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-3-30-20(29)12-18(16-10-6-7-11-17(16)22)23-19(28)13-27-25-21(24-26-27)15-9-5-4-8-14(15)2/h4-11,18H,3,12-13H2,1-2H3,(H,23,28)/t18-/m1/s1.
What are the key properties of ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate?
ethyl (3R)-3-(2-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate has a molecular weight of 427.89 g/mol, XLogP of 3.11, 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-chlorophenyl)-3-[[2-[5-(2-methylphenyl)tetrazol-2-yl]acetyl]amino]propanoate is sourced from PubChem (CID 42584056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).