[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

C13H17NO6 — CID 2572150

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-7(12(14)15)20-13(16)8-5-9(17-2)11(19-4)10(6-8)18-3/h5-7H,1-4H3,(H2,14,15)/t7-/m1/s1
InChIKeyIBPBRRNUELEORT-SSDOTTSWSA-N
MW283.28 g/mol
LogP0.74
Rot. Bonds6

About [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 2572150) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID2572150
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-7(12(14)15)20-13(16)8-5-9(17-2)11(19-4)10(6-8)18-3/h5-7H,1-4H3,(H2,14,15)/t7-/m1/s1
InChIKeyIBPBRRNUELEORT-SSDOTTSWSA-N
XLogP0.74
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711880
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795100
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2637860
[(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate
CID 56661913
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (CID 2572150) is [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@H](C)C(N)=O)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is IBPBRRNUELEORT-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H17NO6/c1-7(12(14)15)20-13(16)8-5-9(17-2)11(19-4)10(6-8)18-3/h5-7H,1-4H3,(H2,14,15)/t7-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 283.28 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2572150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).