(2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide

C22H28N2O6S — CID 99799396

IUPAC(2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCc1cc(S(=O)(=O)CCO)ccc1NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)C
InChIInChI=1S/C22H28N2O6S/c1-15(2)21(24-20(26)14-30-17-7-5-4-6-8-17)22(27)23-19-10-9-18(13-16(19)3)31(28,29)12-11-25/h4-10,13,15,21,25H,11-12,14H2,1-3H3,(H,23,27)(H,24,26)/t21-/m1/s1
InChIKeyRTLGEJINJJXCCQ-OAQYLSRUSA-N
MW448.54 g/mol
LogP1.92
Rot. Bonds10

About (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide

(2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 99799396) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID99799396
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCc1cc(S(=O)(=O)CCO)ccc1NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)C
InChIInChI=1S/C22H28N2O6S/c1-15(2)21(24-20(26)14-30-17-7-5-4-6-8-17)22(27)23-19-10-9-18(13-16(19)3)31(28,29)12-11-25/h4-10,13,15,21,25H,11-12,14H2,1-3H3,(H,23,27)(H,24,26)/t21-/m1/s1
InChIKeyRTLGEJINJJXCCQ-OAQYLSRUSA-N
XLogP1.92
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

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Related Compounds

(2S)-N-(2-fluoro-5-methylphenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46635623
3-methyl-2-[(2-phenoxyacetyl)amino]-N-pyridin-4-ylbutanamide
CID 51193908
(2S)-N-(3-chlorophenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9042312
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-phenylbutan-2-yl)butanamide
CID 55944631
(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 51938754
3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide
CID 167966694
3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]butanamide
CID 134016392
(2R)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 30664714
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848467
N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 9147191

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 99799396) is (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide is Cc1cc(S(=O)(=O)CCO)ccc1NC(=O)[C@H](NC(=O)COc1ccccc1)C(C)C.
What is the InChIKey of (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is RTLGEJINJJXCCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15(2)21(24-20(26)14-30-17-7-5-4-6-8-17)22(27)23-19-10-9-18(13-16(19)3)31(28,29)12-11-25/h4-10,13,15,21,25H,11-12,14H2,1-3H3,(H,23,27)(H,24,26)/t21-/m1/s1.
What are the key properties of (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide?
(2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 448.54 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(2-hydroxyethylsulfonyl)-2-methylphenyl]-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 99799396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).