2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid

C11H14BrNO4 — CID 103261943

IUPAC2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(Br)c(OC)c1)C(=O)O
InChIInChI=1S/C11H14BrNO4/c1-16-6-9(11(14)15)13-7-3-4-8(12)10(5-7)17-2/h3-5,9,13H,6H2,1-2H3,(H,14,15)
InChIKeySVBOHMKFYTWFJO-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.97
Rot. Bonds6

About 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid

2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid (PubChem CID 103261943) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
PubChem CID103261943
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1ccc(Br)c(OC)c1)C(=O)O
InChIInChI=1S/C11H14BrNO4/c1-16-6-9(11(14)15)13-7-3-4-8(12)10(5-7)17-2/h3-5,9,13H,6H2,1-2H3,(H,14,15)
InChIKeySVBOHMKFYTWFJO-UHFFFAOYSA-N
XLogP1.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
CID 112519196
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
CID 82867449
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
3-methoxy-2-(4-phenylanilino)propanoic acid
CID 103230384
2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
CID 107584256
2-(4-bromo-3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 82868278
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
2-(4-acetylanilino)-3-methoxypropanoic acid
CID 112518179
3-methoxy-2-(4-sulfamoylanilino)propanoic acid
CID 81079040
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
CID 107791298

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid (CID 103261943) is 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid is COCC(Nc1ccc(Br)c(OC)c1)C(=O)O.
What is the InChIKey of 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid?
The InChIKey is SVBOHMKFYTWFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-16-6-9(11(14)15)13-7-3-4-8(12)10(5-7)17-2/h3-5,9,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid?
2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid has a molecular weight of 304.14 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 103261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).