[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate

C20H21NO5 — CID 531437

IUPAC[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate
SMILESCOC(=O)C(COC(=O)c1cccc(C)c1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C20H21NO5/c1-13-6-4-8-15(10-13)18(22)21-17(20(24)25-3)12-26-19(23)16-9-5-7-14(2)11-16/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyVXBKBULEELEDDO-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.43
Rot. Bonds6

About [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate

[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate (PubChem CID 531437) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate.

Molecular Properties

Compound Name[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate
PubChem CID531437
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate
SMILESCOC(=O)C(COC(=O)c1cccc(C)c1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C20H21NO5/c1-13-6-4-8-15(10-13)18(22)21-17(20(24)25-3)12-26-19(23)16-9-5-7-14(2)11-16/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyVXBKBULEELEDDO-UHFFFAOYSA-N
XLogP2.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
hydroxymethyl 3-methylbenzoate
CID 54320661
methyl 2-iodo-3-[(3-methylbenzoyl)amino]propanoate
CID 103493403
methylaminomethyl 3-methylbenzoate
CID 143511413
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
methyl 3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoate
CID 108799703
methyl 4-methyl-2-[3-[(3-methylbenzoyl)amino]propanoylamino]pentanoate
CID 51064933
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate?
The IUPAC name of [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate (CID 531437) is [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate.
What is the SMILES notation for [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate?
The canonical SMILES for [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate is COC(=O)C(COC(=O)c1cccc(C)c1)NC(=O)c1cccc(C)c1.
What is the InChIKey of [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate?
The InChIKey is VXBKBULEELEDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-6-4-8-15(10-13)18(22)21-17(20(24)25-3)12-26-19(23)16-9-5-7-14(2)11-16/h4-11,17H,12H2,1-3H3,(H,21,22).
What are the key properties of [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate?
[3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate has a molecular weight of 355.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[(3-methylbenzoyl)amino]-3-oxopropyl] 3-methylbenzoate is sourced from PubChem (CID 531437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).