propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate

C19H20N4O3 — CID 55464119

IUPACpropan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C19H20N4O3/c1-12(2)26-18(24)11-16(13-6-4-3-5-7-13)20-19(25)14-8-9-15-17(10-14)22-23-21-15/h3-10,12,16H,11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyLGDBVRSOIAXIBH-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.77
Rot. Bonds6

About propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate

propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate (PubChem CID 55464119) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
PubChem CID55464119
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namepropan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1ccc2n[nH]nc2c1)c1ccccc1
InChIInChI=1S/C19H20N4O3/c1-12(2)26-18(24)11-16(13-6-4-3-5-7-13)20-19(25)14-8-9-15-17(10-14)22-23-21-15/h3-10,12,16H,11H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyLGDBVRSOIAXIBH-UHFFFAOYSA-N
XLogP2.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 46483434
propan-2-yl 3-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 46637677
propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate
CID 26975678
propan-2-yl 3-[[3-(methylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 46483453
propan-2-yl 3-phenyl-3-[[4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoate
CID 51256987
N-[1-phenyl-2-(triazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 121176353
propan-2-yl 3-[[4-(2-methylpropanoylamino)benzoyl]amino]-3-phenylpropanoate
CID 46686826
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
propan-2-yl 3-[[4-(4-carbamoylphenoxy)benzoyl]amino]-3-phenylpropanoate
CID 56545987
propan-2-yl 3-[[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]amino]-3-phenylpropanoate
CID 55746406
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214921
N-[(1R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethyl]-2H-benzotriazole-5-carboxamide
CID 129359252

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate (CID 55464119) is propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)c1ccc2n[nH]nc2c1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate?
The InChIKey is LGDBVRSOIAXIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12(2)26-18(24)11-16(13-6-4-3-5-7-13)20-19(25)14-8-9-15-17(10-14)22-23-21-15/h3-10,12,16H,11H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate?
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate has a molecular weight of 352.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 55464119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).