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

C10H10BrClN2O3 — CID 18656062

IUPAC(2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid
SMILESNc1cc(Cl)cc(Br)c1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H10BrClN2O3/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
InChIKeyOAFMTNZHJYCPNZ-ZETCQYMHSA-N
MW321.56 g/mol
LogP1.67
Rot. Bonds4

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

(2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid (PubChem CID 18656062) has the molecular formula C10H10BrClN2O3 and a molecular weight of 321.56 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid
PubChem CID18656062
Molecular FormulaC10H10BrClN2O3
Molecular Weight321.56 g/mol
Exact Mass319.96
IUPAC Name(2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid
SMILESNc1cc(Cl)cc(Br)c1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C10H10BrClN2O3/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
InChIKeyOAFMTNZHJYCPNZ-ZETCQYMHSA-N
XLogP1.67
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.56
LogP ≤ 51.67
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-chlorophenyl)-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-fluorophenyl)-4-oxobutanoic acid
CID 18656063
(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid
CID 140931102
2-(2-amino-6-bromo-4-chlorophenoxy)butanoic acid
CID 64667093
(2R)-2-amino-4-(4-bromophenyl)-4-oxobutanoic acid
CID 94771214
2-amino-4-(3,5-dichloroanilino)-4-oxobutanoic acid
CID 91337072
(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
CID 106702681
(2R)-2-amino-4-(2,6-difluorophenyl)-4-oxobutanoic acid
CID 106702770
2-amino-1-(2-bromo-4-chloro-6-hydroxyphenyl)ethanone
CID 84807436
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid (CID 18656062) is (2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid is Nc1cc(Cl)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-chlorophenyl)-4-oxobutanoic acid?
The InChIKey is OAFMTNZHJYCPNZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10BrClN2O3/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-chlorophenyl)-4-oxobutanoic acid?
(2S)-2-amino-4-(2-amino-6-bromo-4-chlorophenyl)-4-oxobutanoic acid has a molecular weight of 321.56 g/mol, XLogP of 1.67, 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-chlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 18656062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).