(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C13H15Br2NO4S — CID 104906411

IUPAC(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H15Br2NO4S/c1-21-5-4-10(13(18)19)16-12(17)7-20-11-3-2-8(14)6-9(11)15/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyIHDAWKKFJYUMKR-SNVBAGLBSA-N
MW441.14 g/mol
LogP2.91
Rot. Bonds8

About (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906411) has the molecular formula C13H15Br2NO4S and a molecular weight of 441.14 g/mol. Its IUPAC name is (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104906411
Molecular FormulaC13H15Br2NO4S
Molecular Weight441.14 g/mol
Exact Mass438.91
IUPAC Name(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H15Br2NO4S/c1-21-5-4-10(13(18)19)16-12(17)7-20-11-3-2-8(14)6-9(11)15/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1
InChIKeyIHDAWKKFJYUMKR-SNVBAGLBSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic 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

(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]butanedioic acid
CID 112732923
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 104906411) is (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)COc1ccc(Br)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IHDAWKKFJYUMKR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15Br2NO4S/c1-21-5-4-10(13(18)19)16-12(17)7-20-11-3-2-8(14)6-9(11)15/h2-3,6,10H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 441.14 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).