2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid

C9H8BrFN2O3 — CID 115179141

IUPAC2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2O3/c10-4-1-2-5(11)6(3-4)13-8(14)7(12)9(15)16/h1-3,7H,12H2,(H,13,14)(H,15,16)
InChIKeySSXAKVFLMBYJTL-UHFFFAOYSA-N
MW291.08 g/mol
LogP0.94
Rot. Bonds3

About 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid

2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid (PubChem CID 115179141) has the molecular formula C9H8BrFN2O3 and a molecular weight of 291.08 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid
PubChem CID115179141
Molecular FormulaC9H8BrFN2O3
Molecular Weight291.08 g/mol
Exact Mass289.97
IUPAC Name2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2O3/c10-4-1-2-5(11)6(3-4)13-8(14)7(12)9(15)16/h1-3,7H,12H2,(H,13,14)(H,15,16)
InChIKeySSXAKVFLMBYJTL-UHFFFAOYSA-N
XLogP0.94
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.08
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
CID 64895277
2-amino-N-(5-bromo-2-fluorophenyl)butanamide
CID 43649633
2-amino-N-(5-bromo-2-fluorophenyl)-3-methoxypropanamide
CID 81082239
methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate
CID 115188007
(2S)-2-amino-N-(5-bromo-2-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 61154211
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883
2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
CID 43555865

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid (CID 115179141) is 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid is NC(C(=O)O)C(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid?
The InChIKey is SSXAKVFLMBYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O3/c10-4-1-2-5(11)6(3-4)13-8(14)7(12)9(15)16/h1-3,7H,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid?
2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid has a molecular weight of 291.08 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid is sourced from PubChem (CID 115179141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).