2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid

C11H12BrFN2O3 — CID 64582664

IUPAC2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
SMILESCC(=O)NC(CNc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6(16)15-10(11(17)18)5-14-9-4-7(12)2-3-8(9)13/h2-4,10,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyQHPKHCWGNGIKPA-UHFFFAOYSA-N
MW319.13 g/mol
LogP1.59
Rot. Bonds5

About 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid

2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid (PubChem CID 64582664) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
PubChem CID64582664
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
SMILESCC(=O)NC(CNc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3/c1-6(16)15-10(11(17)18)5-14-9-4-7(12)2-3-8(9)13/h2-4,10,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyQHPKHCWGNGIKPA-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(3-fluoro-2-methylanilino)propanoic acid
CID 64583072
(2R)-1-(5-bromo-2-fluoroanilino)propan-2-ol
CID 93345470
2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
CID 79623525
3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
CID 43538414
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
2-acetamido-3-(2,4-dibromophenyl)propanoic acid
CID 167731368
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
2-acetamido-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoic acid
CID 81359901
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
2-acetamido-2-(4-bromo-2-fluorophenyl)acetic acid
CID 63701357

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid (CID 64582664) is 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid is CC(=O)NC(CNc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid?
The InChIKey is QHPKHCWGNGIKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-6(16)15-10(11(17)18)5-14-9-4-7(12)2-3-8(9)13/h2-4,10,14H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid?
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid has a molecular weight of 319.13 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid is sourced from PubChem (CID 64582664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).