2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid

C13H16BrNO5 — CID 63705069

IUPAC2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
SMILESCOc1cc(Br)c(C(C(=O)O)N(C)C(C)=O)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-7(16)15(2)12(13(17)18)8-5-10(19-3)11(20-4)6-9(8)14/h5-6,12H,1-4H3,(H,17,18)
InChIKeyUPTXMQCXXYLJCJ-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.07
Rot. Bonds5

About 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid

2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid (PubChem CID 63705069) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
PubChem CID63705069
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Name2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
SMILESCOc1cc(Br)c(C(C(=O)O)N(C)C(C)=O)cc1OC
InChIInChI=1S/C13H16BrNO5/c1-7(16)15(2)12(13(17)18)8-5-10(19-3)11(20-4)6-9(8)14/h5-6,12H,1-4H3,(H,17,18)
InChIKeyUPTXMQCXXYLJCJ-UHFFFAOYSA-N
XLogP2.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(methyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 63701934
2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid
CID 63687791
2-[acetyl(methyl)amino]-2-(2,3-dimethoxyphenyl)acetic acid
CID 63704808
2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
CID 175668604
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
CID 78947500
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
2-[acetyl(methyl)amino]-2-[3-(difluoromethoxy)-4-methoxyphenyl]acetic acid
CID 63701395
2-methoxy-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 116769401

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid (CID 63705069) is 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid is COc1cc(Br)c(C(C(=O)O)N(C)C(C)=O)cc1OC.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid?
The InChIKey is UPTXMQCXXYLJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-7(16)15(2)12(13(17)18)8-5-10(19-3)11(20-4)6-9(8)14/h5-6,12H,1-4H3,(H,17,18).
What are the key properties of 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid?
2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid has a molecular weight of 346.18 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 63705069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).