methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate

C21H21N3O3 — CID 95974182

IUPACmethyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](NC(=O)c1cccc(-n2ccnc2)c1)c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-15(21(26)27-2)19(16-7-4-3-5-8-16)23-20(25)17-9-6-10-18(13-17)24-12-11-22-14-24/h3-15,19H,1-2H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyLHRJPBMTCJQTRO-BEFAXECRSA-N
MW363.42 g/mol
LogP3.15
Rot. Bonds6

About methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate

methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate (PubChem CID 95974182) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate
PubChem CID95974182
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](NC(=O)c1cccc(-n2ccnc2)c1)c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-15(21(26)27-2)19(16-7-4-3-5-8-16)23-20(25)17-9-6-10-18(13-17)24-12-11-22-14-24/h3-15,19H,1-2H3,(H,23,25)/t15-,19+/m1/s1
InChIKeyLHRJPBMTCJQTRO-BEFAXECRSA-N
XLogP3.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate 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

methyl 2-hydroxy-2-(3-imidazol-1-ylphenyl)acetate
CID 117335974
N-[1-(3-imidazol-1-ylphenyl)ethyl]acetamide
CID 175743937
methyl 3-(imidazo[1,2-a]pyridine-6-carbonylamino)-2-methyl-3-phenylpropanoate
CID 86778568
methyl (2R,3R)-3-(imidazo[1,2-a]pyridine-6-carbonylamino)-2-methyl-3-phenylpropanoate
CID 96559511
N-(2-hydroxy-2-phenylpropyl)-3-imidazol-1-ylbenzamide
CID 111425601
3-imidazol-1-yl-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 154748801
methyl 3-(1H-indazole-5-carbonylamino)-2-methyl-3-phenylpropanoate
CID 119042310
1-(3-imidazol-1-ylphenyl)ethanol
CID 50973411
3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 40633096
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
N-(2,3-dimethylphenyl)-3-imidazol-1-ylbenzamide
CID 99532175

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate (CID 95974182) is methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate is COC(=O)[C@H](C)[C@H](NC(=O)c1cccc(-n2ccnc2)c1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate?
The InChIKey is LHRJPBMTCJQTRO-BEFAXECRSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15(21(26)27-2)19(16-7-4-3-5-8-16)23-20(25)17-9-6-10-18(13-17)24-12-11-22-14-24/h3-15,19H,1-2H3,(H,23,25)/t15-,19+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate?
methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate has a molecular weight of 363.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[(3-imidazol-1-ylbenzoyl)amino]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 95974182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).