2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid

C10H12BrNO3S — CID 103224265

IUPAC2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid
SMILESCOCC(Sc1ccc(Br)cc1N)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-15-5-9(10(13)14)16-8-3-2-6(11)4-7(8)12/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKeyDXCDGFOVLJAWDT-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.22
Rot. Bonds5

About 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid

2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid (PubChem CID 103224265) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid
PubChem CID103224265
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Name2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid
SMILESCOCC(Sc1ccc(Br)cc1N)C(=O)O
InChIInChI=1S/C10H12BrNO3S/c1-15-5-9(10(13)14)16-8-3-2-6(11)4-7(8)12/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKeyDXCDGFOVLJAWDT-UHFFFAOYSA-N
XLogP2.22
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic 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

2-(5-amino-2-methylphenyl)sulfanyl-3-methoxypropanoic acid
CID 103224324
2-(2-amino-4-bromophenyl)sulfanylbutanehydrazide
CID 63589381
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-methoxypropanoic acid
CID 103224246
5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
CID 61318042
2-(2-amino-4-bromophenyl)sulfanyl-N,N-dimethylpropanamide
CID 43306070
3-(2-amino-4-bromophenyl)sulfanylbutan-1-ol
CID 66103687
2-methoxyethyl 2-amino-4-bromobenzoate
CID 61303052
4-(2-amino-4-bromophenyl)sulfanylpentanehydrazide
CID 63590454
2-(4-bromophenyl)sulfanyl-3-methoxypropanehydrazide
CID 103229934
2-(1-amino-2-methoxyethyl)-5-bromoaniline
CID 130043001
3-(2-amino-4-bromophenyl)sulfanyl-2-methylbutanehydrazide
CID 79405899

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid?
The IUPAC name of 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid (CID 103224265) is 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid.
What is the SMILES notation for 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid?
The canonical SMILES for 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid is COCC(Sc1ccc(Br)cc1N)C(=O)O.
What is the InChIKey of 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid?
The InChIKey is DXCDGFOVLJAWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-15-5-9(10(13)14)16-8-3-2-6(11)4-7(8)12/h2-4,9H,5,12H2,1H3,(H,13,14).
What are the key properties of 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid?
2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid has a molecular weight of 306.18 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromophenyl)sulfanyl-3-methoxypropanoic acid is sourced from PubChem (CID 103224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).