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

C13H16BrNO4S — CID 104906151

IUPAC(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-20-7-6-11(13(17)18)15-12(16)8-19-10-4-2-9(14)3-5-10/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyRXMOVCCOLUBIGX-LLVKDONJSA-N
MW362.25 g/mol
LogP2.15
Rot. Bonds8

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

(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906151) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104906151
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)COc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-20-7-6-11(13(17)18)15-12(16)8-19-10-4-2-9(14)3-5-10/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyRXMOVCCOLUBIGX-LLVKDONJSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004782
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid
CID 124931857
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate
CID 9157646
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
2-(4-bromophenoxy)-N-(5-methylhexan-2-yl)acetamide
CID 112789363

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 104906151) is (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)COc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RXMOVCCOLUBIGX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-20-7-6-11(13(17)18)15-12(16)8-19-10-4-2-9(14)3-5-10/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).