methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate

C13H17NO6 — CID 11065938

IUPACmethyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)C(N)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H17NO6/c1-17-8-5-7(6-9(18-2)12(8)19-3)11(15)10(14)13(16)20-4/h5-6,10H,14H2,1-4H3
InChIKeySDRIFPGXGJTISU-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.40
Rot. Bonds6

About methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate

methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 11065938) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID11065938
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOC(=O)C(N)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H17NO6/c1-17-8-5-7(6-9(18-2)12(8)19-3)11(15)10(14)13(16)20-4/h5-6,10H,14H2,1-4H3
InChIKeySDRIFPGXGJTISU-UHFFFAOYSA-N
XLogP0.40
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-(3,4,5-trimethoxyphenyl)butane-1,3-dione
CID 141408275
[2-methoxy-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]azanium
CID 23378435
methyl 2-[[1,3-dioxo-1-phenyl-3-(3,4,5-trimethoxyphenyl)propan-2-yl]amino]-3-methylbutanoate
CID 139882558
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
methyl (2R)-2-(3,4,5-trimethoxyphenoxy)propanoate
CID 103338197
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
2-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 68886270
2-(4-bromo-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 68630537
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate (CID 11065938) is methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate is COC(=O)C(N)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is SDRIFPGXGJTISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-17-8-5-7(6-9(18-2)12(8)19-3)11(15)10(14)13(16)20-4/h5-6,10H,14H2,1-4H3.
What are the key properties of methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate?
methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 283.28 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 11065938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).