2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid

C12H15BrN2O4 — CID 82867449

IUPAC2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
SMILESCOc1cc(NCC(NC(C)=O)C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O4/c1-7(16)15-10(12(17)18)6-14-8-3-4-9(13)11(5-8)19-2/h3-5,10,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWGVWPTRSBZDYHY-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.46
Rot. Bonds6

About 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid

2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid (PubChem CID 82867449) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
PubChem CID82867449
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
SMILESCOc1cc(NCC(NC(C)=O)C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O4/c1-7(16)15-10(12(17)18)6-14-8-3-4-9(13)11(5-8)19-2/h3-5,10,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWGVWPTRSBZDYHY-UHFFFAOYSA-N
XLogP1.46
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694
2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
CID 103232986
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
3-(4-bromo-3-methoxyanilino)-N'-hydroxy-2-methylpropanimidamide
CID 82868251
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
CID 107789426
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
CID 103261940
2-acetamido-3-(3-chloroanilino)propanoic acid
CID 64581658
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid (CID 82867449) is 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid is COc1cc(NCC(NC(C)=O)C(=O)O)ccc1Br.
What is the InChIKey of 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid?
The InChIKey is WGVWPTRSBZDYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7(16)15-10(12(17)18)6-14-8-3-4-9(13)11(5-8)19-2/h3-5,10,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid?
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid is sourced from PubChem (CID 82867449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).