(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide

C19H23N3O5S2 — CID 32694138

IUPAC(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23N3O5S2/c1-28-12-11-17(22-18(23)13-27-15-5-3-2-4-6-15)19(24)21-14-7-9-16(10-8-14)29(20,25)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)/t17-/m1/s1
InChIKeyUZJINQSFPIPZLF-QGZVFWFLSA-N
MW437.54 g/mol
LogP1.59
Rot. Bonds10

About (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide

(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide (PubChem CID 32694138) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
PubChem CID32694138
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide
SMILESCSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23N3O5S2/c1-28-12-11-17(22-18(23)13-27-15-5-3-2-4-6-15)19(24)21-14-7-9-16(10-8-14)29(20,25)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)/t17-/m1/s1
InChIKeyUZJINQSFPIPZLF-QGZVFWFLSA-N
XLogP1.59
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
N-(6-amino-3-pyridinyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119516205
N-(4-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 42997971
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
N-(5-acetamido-2-fluorophenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55551210
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
(2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(1,3-thiazol-2-yl)butanamide
CID 40972842
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide (CID 32694138) is (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide is CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide?
The InChIKey is UZJINQSFPIPZLF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N3O5S2/c1-28-12-11-17(22-18(23)13-27-15-5-3-2-4-6-15)19(24)21-14-7-9-16(10-8-14)29(20,25)26/h2-10,17H,11-13H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)/t17-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide?
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide has a molecular weight of 437.54 g/mol, XLogP of 1.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(4-sulfamoylphenyl)butanamide is sourced from PubChem (CID 32694138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).