[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

C14H18N2O7 — CID 4264203

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OC(C)C(=O)NC(N)=O)cc1OC
InChIInChI=1S/C14H18N2O7/c1-7(12(17)16-14(15)19)23-13(18)8-5-10(21-3)11(22-4)6-9(8)20-2/h5-7H,1-4H3,(H3,15,16,17,19)
InChIKeyAJKJGYDCNNACLB-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.45
Rot. Bonds6

About [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (PubChem CID 4264203) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
PubChem CID4264203
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OC(C)C(=O)NC(N)=O)cc1OC
InChIInChI=1S/C14H18N2O7/c1-7(12(17)16-14(15)19)23-13(18)8-5-10(21-3)11(22-4)6-9(8)20-2/h5-7H,1-4H3,(H3,15,16,17,19)
InChIKeyAJKJGYDCNNACLB-UHFFFAOYSA-N
XLogP0.45
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-methoxybenzoate
CID 61320723
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16523519
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513592
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597104
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597103
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797960
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316137
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394955
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530923
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394962

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (CID 4264203) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OC(C)C(=O)NC(N)=O)cc1OC.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The InChIKey is AJKJGYDCNNACLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-7(12(17)16-14(15)19)23-13(18)8-5-10(21-3)11(22-4)6-9(8)20-2/h5-7H,1-4H3,(H3,15,16,17,19).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate has a molecular weight of 326.31 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 4264203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).