2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid

C11H14BrNO3 — CID 107584256

IUPAC2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-7-3-8(12)5-9(4-7)13-10(6-16-2)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyVKFCOVNLHDHTEE-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.27
Rot. Bonds5

About 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid

2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid (PubChem CID 107584256) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
PubChem CID107584256
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid
SMILESCOCC(Nc1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-7-3-8(12)5-9(4-7)13-10(6-16-2)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15)
InChIKeyVKFCOVNLHDHTEE-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methoxyanilino)-3-methoxypropanoic acid
CID 103261943
2-(4-acetylanilino)-3-methoxypropanoic acid
CID 112518179
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
3-methoxy-2-(pyridin-4-ylamino)propanoic acid
CID 81078676
3-methoxy-2-(4-phenylanilino)propanoic acid
CID 103230384
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
3-methoxy-2-(3-phenoxyanilino)propanoic acid
CID 103243354
(2S)-2-(3,5-dimethylanilino)pentanoic acid
CID 40788515
3-methoxy-2-[(5-methylpyrimidin-2-yl)amino]propanoic acid
CID 81078067
2-(3-bromo-5-methylanilino)-N-pentan-3-ylpropanamide
CID 104937935
2-(2-fluoro-4-methylanilino)-3-methoxypropanoic acid
CID 103236307
2-[(4-bromo-2,6-difluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81080994

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid?
The IUPAC name of 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid (CID 107584256) is 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid is COCC(Nc1cc(C)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid?
The InChIKey is VKFCOVNLHDHTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7-3-8(12)5-9(4-7)13-10(6-16-2)11(14)15/h3-5,10,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid?
2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylanilino)-3-methoxypropanoic acid is sourced from PubChem (CID 107584256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).