[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

C20H22N2O4 — CID 32959360

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(CNC(N)=O)cc2)cc1C
InChIInChI=1S/C20H22N2O4/c1-12-4-7-17(10-13(12)2)18(23)14(3)26-19(24)16-8-5-15(6-9-16)11-22-20(21)25/h4-10,14H,11H2,1-3H3,(H3,21,22,25)/t14-/m0/s1
InChIKeyZYFHPCDGRJZQCG-AWEZNQCLSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds6

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (PubChem CID 32959360) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
PubChem CID32959360
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(CNC(N)=O)cc2)cc1C
InChIInChI=1S/C20H22N2O4/c1-12-4-7-17(10-13(12)2)18(23)14(3)26-19(24)16-8-5-15(6-9-16)11-22-20(21)25/h4-10,14H,11H2,1-3H3,(H3,21,22,25)/t14-/m0/s1
InChIKeyZYFHPCDGRJZQCG-AWEZNQCLSA-N
XLogP2.90
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826492
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 25387385
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 55421623
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7860398
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969065
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601559
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601561
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate (CID 32959360) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(CNC(N)=O)cc2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
The InChIKey is ZYFHPCDGRJZQCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-4-7-17(10-13(12)2)18(23)14(3)26-19(24)16-8-5-15(6-9-16)11-22-20(21)25/h4-10,14H,11H2,1-3H3,(H3,21,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate is sourced from PubChem (CID 32959360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).