2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid

C13H17NO6 — CID 63689458

IUPAC2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(C(C(=O)O)N(C)C=O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-14(7-15)11(13(16)17)8-5-9(18-2)12(20-4)10(6-8)19-3/h5-7,11H,1-4H3,(H,16,17)
InChIKeyVHAGULZBWOYMSI-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.93
Rot. Bonds7

About 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid

2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid (PubChem CID 63689458) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid
PubChem CID63689458
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid
SMILESCOc1cc(C(C(=O)O)N(C)C=O)cc(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-14(7-15)11(13(16)17)8-5-9(18-2)12(20-4)10(6-8)19-3/h5-7,11H,1-4H3,(H,16,17)
InChIKeyVHAGULZBWOYMSI-UHFFFAOYSA-N
XLogP0.93
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
CID 63688709
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
2-[formyl(methyl)amino]-3-(2,4,6-trimethoxyphenyl)pentanoic acid
CID 143609339
2-[cyclopropyl(formyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 63688559
N,N-dimethyl-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 116914683
2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-(dimethylamino)-2-(2-methoxy-4-propan-2-ylphenyl)acetic acid
CID 82481256
2-(3,5-dimethoxyphenyl)-2-[ethyl(formyl)amino]acetic acid
CID 63689435

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid?
The IUPAC name of 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid (CID 63689458) is 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid?
The canonical SMILES for 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid is COc1cc(C(C(=O)O)N(C)C=O)cc(OC)c1OC.
What is the InChIKey of 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid?
The InChIKey is VHAGULZBWOYMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-14(7-15)11(13(16)17)8-5-9(18-2)12(20-4)10(6-8)19-3/h5-7,11H,1-4H3,(H,16,17).
What are the key properties of 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid?
2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid has a molecular weight of 283.28 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid is sourced from PubChem (CID 63689458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).