2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid

C10H12BrFN2O2 — CID 103267499

IUPAC2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
SMILESCc1cc(Br)c(F)cc1NCC(N)C(=O)O
InChIInChI=1S/C10H12BrFN2O2/c1-5-2-6(11)7(12)3-9(5)14-4-8(13)10(15)16/h2-3,8,14H,4,13H2,1H3,(H,15,16)
InChIKeyKYPHSECHRXOQLW-UHFFFAOYSA-N
MW291.12 g/mol
LogP1.72
Rot. Bonds4

About 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid

2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid (PubChem CID 103267499) has the molecular formula C10H12BrFN2O2 and a molecular weight of 291.12 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
PubChem CID103267499
Molecular FormulaC10H12BrFN2O2
Molecular Weight291.12 g/mol
Exact Mass290.01
IUPAC Name2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid
SMILESCc1cc(Br)c(F)cc1NCC(N)C(=O)O
InChIInChI=1S/C10H12BrFN2O2/c1-5-2-6(11)7(12)3-9(5)14-4-8(13)10(15)16/h2-3,8,14H,4,13H2,1H3,(H,15,16)
InChIKeyKYPHSECHRXOQLW-UHFFFAOYSA-N
XLogP1.72
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
CID 107592911
2-amino-3-(5-bromo-2,4-difluoroanilino)propanamide
CID 103268919
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 104877710
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
N-[2-(4-bromo-5-fluoro-2-methylanilino)ethyl]acetamide
CID 107530080
2-amino-3-(2,5-difluoroanilino)propanoic acid
CID 103232824
(2S)-2-amino-N-(4-bromo-5-fluoro-2-methylphenyl)-2-phenylacetamide
CID 104898467
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
CID 161143801
5-bromo-N-(2-ethylbutyl)-4-fluoro-2-methylaniline
CID 107591186

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid?
The IUPAC name of 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid (CID 103267499) is 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid is Cc1cc(Br)c(F)cc1NCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid?
The InChIKey is KYPHSECHRXOQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2O2/c1-5-2-6(11)7(12)3-9(5)14-4-8(13)10(15)16/h2-3,8,14H,4,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid?
2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid has a molecular weight of 291.12 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-5-fluoro-2-methylanilino)propanoic acid is sourced from PubChem (CID 103267499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).