methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate

C20H21ClN2O4 — CID 55556906

IUPACmethyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-12-4-6-14(7-5-12)18(22-13(2)24)11-19(25)23-15-8-9-17(21)16(10-15)20(26)27-3/h4-10,18H,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyQYDRSYIAZWOBBH-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.64
Rot. Bonds6

About methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate

methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate (PubChem CID 55556906) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate
PubChem CID55556906
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1cc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-12-4-6-14(7-5-12)18(22-13(2)24)11-19(25)23-15-8-9-17(21)16(10-15)20(26)27-3/h4-10,18H,11H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyQYDRSYIAZWOBBH-UHFFFAOYSA-N
XLogP3.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[2-chloro-5-(propanoylamino)phenyl]-3-(4-methylphenyl)propanamide
CID 55799139
3-acetamido-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 51194875
3-acetamido-N-(3,5-dichlorophenyl)-3-(4-methylphenyl)propanamide
CID 55377328
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
3-acetamido-N-(3,4-difluorophenyl)-3-(4-methylphenyl)propanamide
CID 51195190
3-acetamido-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 24638755
3-acetamido-N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)propanamide
CID 55379596
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
3-acetamido-3-(4-methylphenyl)-N-pyridin-4-ylpropanamide
CID 51314411
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
(3R)-3-acetamido-N-(3-chloro-4-methylphenyl)-3-phenylpropanamide
CID 2665891

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate?
The IUPAC name of methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate (CID 55556906) is methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate is COC(=O)c1cc(NC(=O)CC(NC(C)=O)c2ccc(C)cc2)ccc1Cl.
What is the InChIKey of methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate?
The InChIKey is QYDRSYIAZWOBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12-4-6-14(7-5-12)18(22-13(2)24)11-19(25)23-15-8-9-17(21)16(10-15)20(26)27-3/h4-10,18H,11H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate?
methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate has a molecular weight of 388.85 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 55556906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).