propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate

C21H23N5O3 — CID 167859779

IUPACpropan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C21H23N5O3/c1-14(2)29-20(27)12-19(16-9-7-15(3)8-10-16)23-21(28)17-5-4-6-18(11-17)26-13-22-24-25-26/h4-11,13-14,19H,12H2,1-3H3,(H,23,28)
InChIKeyPEZUWJULCJEQJK-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.78
Rot. Bonds7

About propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate

propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate (PubChem CID 167859779) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate
PubChem CID167859779
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namepropan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C21H23N5O3/c1-14(2)29-20(27)12-19(16-9-7-15(3)8-10-16)23-21(28)17-5-4-6-18(11-17)26-13-22-24-25-26/h4-11,13-14,19H,12H2,1-3H3,(H,23,28)
InChIKeyPEZUWJULCJEQJK-UHFFFAOYSA-N
XLogP2.78
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-methoxypropan-2-yl)-3-(tetrazol-1-yl)benzamide
CID 47005557
N-butan-2-yl-3-(tetrazol-1-yl)benzamide
CID 42651210
methyl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)phenyl]sulfonylamino]propanoate
CID 75937370
propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 46411380
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 26171953
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(tetrazol-1-yl)benzamide
CID 110278520
propan-2-yl (3R)-3-[(3-fluoro-4-methoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 26974136
3-(tetrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709495
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
N-[1-[4-(propanoylamino)phenyl]ethyl]-3-(tetrazol-1-yl)benzamide
CID 46436898
N-[(2R)-heptan-2-yl]-3-(tetrazol-1-yl)benzamide
CID 28935486
N-(2-hydroxy-1-phenylethyl)-3-(4-methylphenyl)-5-(tetrazol-1-yl)benzamide
CID 76642992

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate (CID 167859779) is propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate?
The InChIKey is PEZUWJULCJEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(2)29-20(27)12-19(16-9-7-15(3)8-10-16)23-21(28)17-5-4-6-18(11-17)26-13-22-24-25-26/h4-11,13-14,19H,12H2,1-3H3,(H,23,28).
What are the key properties of propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate?
propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate has a molecular weight of 393.45 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 167859779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).