2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid

C13H16BrNO4S — CID 120531841

IUPAC2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)CSc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-13(8-19-2,12(17)18)15-11(16)7-20-10-5-3-4-9(14)6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMHIWGILCVFCAPF-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.15
Rot. Bonds7

About 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid

2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid (PubChem CID 120531841) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid
PubChem CID120531841
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)CSc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-13(8-19-2,12(17)18)15-11(16)7-20-10-5-3-4-9(14)6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMHIWGILCVFCAPF-UHFFFAOYSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic 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

methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62804447
2-(3-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 78924791
5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65259979
4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 120537124
3-methoxy-2-methyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120531700
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423729
N-(2-amino-4-methoxyphenyl)-2-(3-bromophenyl)sulfanylacetamide
CID 62803715
2-[5-(4-bromophenoxy)pentanoylamino]-3-methoxy-2-methylpropanoic acid
CID 120688623
2-[[2-[(3-bromobenzoyl)amino]acetyl]amino]-2-methylpentanoic acid
CID 120516977
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
CID 43618993
N-(1-bromo-2-methylpropan-2-yl)-2-phenylsulfanylacetamide
CID 114308012
2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
CID 167505619

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid (CID 120531841) is 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid is COCC(C)(NC(=O)CSc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid?
The InChIKey is MHIWGILCVFCAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-13(8-19-2,12(17)18)15-11(16)7-20-10-5-3-4-9(14)6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid?
2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 120531841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).