(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C21H25NO4S2 — CID 7570446

IUPAC(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc(SC)cc1
InChIInChI=1S/C21H25NO4S2/c1-27-13-12-19(22-20(23)15-25-17-6-4-3-5-7-17)21(24)26-14-16-8-10-18(28-2)11-9-16/h3-11,19H,12-15H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyUXPOMUUKZKLUNV-LJQANCHMSA-N
MW419.57 g/mol
LogP3.77
Rot. Bonds11

About (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 7570446) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID7570446
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc(SC)cc1
InChIInChI=1S/C21H25NO4S2/c1-27-13-12-19(22-20(23)15-25-17-6-4-3-5-7-17)21(24)26-14-16-8-10-18(28-2)11-9-16/h3-11,19H,12-15H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyUXPOMUUKZKLUNV-LJQANCHMSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate with MolForge

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Related Compounds

(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7909523
(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 16599824
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
[2-(ethoxycarbonylamino)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 40674043
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 7570446) is (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc(SC)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is UXPOMUUKZKLUNV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-27-13-12-19(22-20(23)15-25-17-6-4-3-5-7-17)21(24)26-14-16-8-10-18(28-2)11-9-16/h3-11,19H,12-15H2,1-2H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 419.57 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 7570446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).