3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid

C10H10BrFN2O3 — CID 64895277

IUPAC3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C10H10BrFN2O3/c11-5-1-2-6(12)8(3-5)14-10(17)7(13)4-9(15)16/h1-3,7H,4,13H2,(H,14,17)(H,15,16)
InChIKeyLVDZYXZSCVUGRM-UHFFFAOYSA-N
MW305.10 g/mol
LogP1.33
Rot. Bonds4

About 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid

3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid (PubChem CID 64895277) has the molecular formula C10H10BrFN2O3 and a molecular weight of 305.10 g/mol. Its IUPAC name is 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
PubChem CID64895277
Molecular FormulaC10H10BrFN2O3
Molecular Weight305.10 g/mol
Exact Mass303.99
IUPAC Name3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1cc(Br)ccc1F
InChIInChI=1S/C10H10BrFN2O3/c11-5-1-2-6(12)8(3-5)14-10(17)7(13)4-9(15)16/h1-3,7H,4,13H2,(H,14,17)(H,15,16)
InChIKeyLVDZYXZSCVUGRM-UHFFFAOYSA-N
XLogP1.33
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(5-bromo-2-fluorophenyl)butanamide
CID 43649633
2-amino-3-(5-bromo-2-fluoroanilino)-3-oxopropanoic acid
CID 115179141
2-amino-N-(5-bromo-2-fluorophenyl)-3-methoxypropanamide
CID 81082239
(2S)-2-amino-N-(5-bromo-2-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 61154211
3-amino-4-(5-carbamoyl-2,4-difluoroanilino)-4-oxobutanoic acid
CID 64897236
3-(5-bromo-2-fluoroanilino)butanoic acid
CID 43555615
methyl 2-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylbutanoate
CID 115188007
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
3-amino-N-(5-bromo-2-fluorophenyl)-3-sulfanylidenepropanamide
CID 43555865
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid (CID 64895277) is 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)Nc1cc(Br)ccc1F.
What is the InChIKey of 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is LVDZYXZSCVUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2O3/c11-5-1-2-6(12)8(3-5)14-10(17)7(13)4-9(15)16/h1-3,7H,4,13H2,(H,14,17)(H,15,16).
What are the key properties of 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid?
3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 305.10 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64895277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).