(2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid

C10H10BrFN2O3 — CID 18656063

IUPAC(2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid
SMILESNc1cc(F)cc(Br)c1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H10BrFN2O3/c11-5-1-4(12)2-6(13)9(5)8(15)3-7(14)10(16)17/h1-2,7H,3,13-14H2,(H,16,17)/t7-/m0/s1
InChIKeyYNYZFARGBYQCRN-ZETCQYMHSA-N
MW305.10 g/mol
LogP1.16
Rot. Bonds4

About (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid

(2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 18656063) has the molecular formula C10H10BrFN2O3 and a molecular weight of 305.10 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid
PubChem CID18656063
Molecular FormulaC10H10BrFN2O3
Molecular Weight305.10 g/mol
Exact Mass303.99
IUPAC Name(2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid
SMILESNc1cc(F)cc(Br)c1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H10BrFN2O3/c11-5-1-4(12)2-6(13)9(5)8(15)3-7(14)10(16)17/h1-2,7H,3,13-14H2,(H,16,17)/t7-/m0/s1
InChIKeyYNYZFARGBYQCRN-ZETCQYMHSA-N
XLogP1.16
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid
CID 18656062
2-amino-6-bromo-4-fluorobenzoic acid
CID 122237255
(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid
CID 106702770
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 117471347
2-amino-4-(2-amino-3,5-diiodophenyl)-4-oxobutanoic acid
CID 118145991
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
N-(2-amino-6-bromo-4-fluorophenyl)propanamide
CID 130596019
(2S)-2-amino-4-fluoropent-4-enoic acid
CID 11240496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid (CID 18656063) is (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid is Nc1cc(F)cc(Br)c1C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is YNYZFARGBYQCRN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10BrFN2O3/c11-5-1-4(12)2-6(13)9(5)8(15)3-7(14)10(16)17/h1-2,7H,3,13-14H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid?
(2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 305.10 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-amino-6-bromo-4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 18656063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).