methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate

C21H24N2O4 — CID 55531525

IUPACmethyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-13-5-7-16(8-6-13)19(22-15(3)24)12-20(25)23-18-10-9-17(11-14(18)2)21(26)27-4/h5-11,19H,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyDIOVQPYHXSNEPM-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.30
Rot. Bonds6

About methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate

methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate (PubChem CID 55531525) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate
PubChem CID55531525
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-13-5-7-16(8-6-13)19(22-15(3)24)12-20(25)23-18-10-9-17(11-14(18)2)21(26)27-4/h5-11,19H,12H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyDIOVQPYHXSNEPM-UHFFFAOYSA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(3R)-3-acetamido-3-phenylpropanoyl]amino]-4-methylbenzoate
CID 8920175
3-acetamido-N-(2-hydroxy-4-methylphenyl)-3-(4-methylphenyl)propanamide
CID 46690602
4-[[3-acetamido-3-(4-chlorophenyl)propanoyl]amino]-N,3-dimethylbenzamide
CID 55706071
3-acetamido-N-(4-chloro-2-fluorophenyl)-3-(4-methylphenyl)propanamide
CID 51195101
methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate
CID 55556906
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-N-cyclopropyl-4-methylbenzamide
CID 55786201
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196515
3-acetamido-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-methylphenyl)propanamide
CID 134049407
3-acetamido-3-(4-chlorophenyl)-N-(4-fluoro-2-methylphenyl)propanamide
CID 51195587
3-acetamido-N-(4-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 4792587
methyl 4-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-3-methylbenzoate
CID 36934480

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate (CID 55531525) is methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)c(C)c1.
What is the InChIKey of methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate?
The InChIKey is DIOVQPYHXSNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-5-7-16(8-6-13)19(22-15(3)24)12-20(25)23-18-10-9-17(11-14(18)2)21(26)27-4/h5-11,19H,12H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate?
methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate has a molecular weight of 368.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 55531525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).