(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide

C21H28N2O3S — CID 126339303

IUPAC(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-5-16(3)20(21(24)22-17(4)18-9-7-6-8-10-18)23-27(25,26)19-13-11-15(2)12-14-19/h6-14,16-17,20,23H,5H2,1-4H3,(H,22,24)/t16-,17+,20-/m0/s1
InChIKeyCNISWZKXTMQEFL-QKLQHJQFSA-N
MW388.53 g/mol
LogP3.57
Rot. Bonds8

About (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide

(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide (PubChem CID 126339303) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
PubChem CID126339303
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
SMILESCC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H28N2O3S/c1-5-16(3)20(21(24)22-17(4)18-9-7-6-8-10-18)23-27(25,26)19-13-11-15(2)12-14-19/h6-14,16-17,20,23H,5H2,1-4H3,(H,22,24)/t16-,17+,20-/m0/s1
InChIKeyCNISWZKXTMQEFL-QKLQHJQFSA-N
XLogP3.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-phenylphenyl)pentanamide
CID 126005006
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide
CID 102421610
2-[(4-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 110496340
4-[[(2S)-butan-2-yl]sulfamoyl]-N-[(1R)-1-phenylethyl]benzamide
CID 9315248
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[(1S)-1-phenylethyl]benzamide
CID 9315245
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 92645807
3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-(1-naphthalen-1-ylethyl)butanamide
CID 112771331
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide?
The IUPAC name of (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide (CID 126339303) is (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide?
The canonical SMILES for (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide is CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide?
The InChIKey is CNISWZKXTMQEFL-QKLQHJQFSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-5-16(3)20(21(24)22-17(4)18-9-7-6-8-10-18)23-27(25,26)19-13-11-15(2)12-14-19/h6-14,16-17,20,23H,5H2,1-4H3,(H,22,24)/t16-,17+,20-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide?
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide has a molecular weight of 388.53 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide is sourced from PubChem (CID 126339303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).