2-amino-3-(2-bromo-4-methylanilino)propanoic acid

C10H13BrN2O2 — CID 103231660

IUPAC2-amino-3-(2-bromo-4-methylanilino)propanoic acid
SMILESCc1ccc(NCC(N)C(=O)O)c(Br)c1
InChIInChI=1S/C10H13BrN2O2/c1-6-2-3-9(7(11)4-6)13-5-8(12)10(14)15/h2-4,8,13H,5,12H2,1H3,(H,14,15)
InChIKeyBDOJVEDOQYYGMZ-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.58
Rot. Bonds4

About 2-amino-3-(2-bromo-4-methylanilino)propanoic acid

2-amino-3-(2-bromo-4-methylanilino)propanoic acid (PubChem CID 103231660) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-amino-3-(2-bromo-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-bromo-4-methylanilino)propanoic acid
PubChem CID103231660
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name2-amino-3-(2-bromo-4-methylanilino)propanoic acid
SMILESCc1ccc(NCC(N)C(=O)O)c(Br)c1
InChIInChI=1S/C10H13BrN2O2/c1-6-2-3-9(7(11)4-6)13-5-8(12)10(14)15/h2-4,8,13H,5,12H2,1H3,(H,14,15)
InChIKeyBDOJVEDOQYYGMZ-UHFFFAOYSA-N
XLogP1.58
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
CID 103267499
1-(2-bromo-4-methylanilino)butan-2-ol
CID 60886416
2-bromo-4-methyl-N-(2-methylbutyl)aniline
CID 43111742
[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
CID 7452472
(2R)-2-amino-N-(2-bromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 113353272
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
(2R)-2-(2-bromo-4-methylanilino)pentanoic acid
CID 40788533
2-amino-N-(2-bromo-4-methylphenyl)-2-(4-methylphenyl)acetamide
CID 106312006
1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
CID 60897447
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
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CID 6543362

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromo-4-methylanilino)propanoic acid?
The IUPAC name of 2-amino-3-(2-bromo-4-methylanilino)propanoic acid (CID 103231660) is 2-amino-3-(2-bromo-4-methylanilino)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-bromo-4-methylanilino)propanoic acid?
The canonical SMILES for 2-amino-3-(2-bromo-4-methylanilino)propanoic acid is Cc1ccc(NCC(N)C(=O)O)c(Br)c1.
What is the InChIKey of 2-amino-3-(2-bromo-4-methylanilino)propanoic acid?
The InChIKey is BDOJVEDOQYYGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-6-2-3-9(7(11)4-6)13-5-8(12)10(14)15/h2-4,8,13H,5,12H2,1H3,(H,14,15).
What are the key properties of 2-amino-3-(2-bromo-4-methylanilino)propanoic acid?
2-amino-3-(2-bromo-4-methylanilino)propanoic acid has a molecular weight of 273.13 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromo-4-methylanilino)propanoic acid is sourced from PubChem (CID 103231660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).