(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide

C22H30N2O3S — CID 93165371

IUPAC(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O3S/c1-5-21(24(28(4,26)27)19-14-10-7-11-15-19)22(25)23-20(16-17(2)3)18-12-8-6-9-13-18/h6-15,17,20-21H,5,16H2,1-4H3,(H,23,25)/t20-,21+/m1/s1
InChIKeyCCKCGSIIALXXBE-RTWAWAEBSA-N
MW402.56 g/mol
LogP4.13
Rot. Bonds9

About (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide

(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 93165371) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID93165371
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H30N2O3S/c1-5-21(24(28(4,26)27)19-14-10-7-11-15-19)22(25)23-20(16-17(2)3)18-12-8-6-9-13-18/h6-15,17,20-21H,5,16H2,1-4H3,(H,23,25)/t20-,21+/m1/s1
InChIKeyCCKCGSIIALXXBE-RTWAWAEBSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 93165363
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 94019997
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93156147
(2R)-2-(N-methylsulfonylanilino)-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 93267392
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 99951842
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)propanamide
CID 30387919
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 93486515

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide (CID 93165371) is (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is CCKCGSIIALXXBE-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-5-21(24(28(4,26)27)19-14-10-7-11-15-19)22(25)23-20(16-17(2)3)18-12-8-6-9-13-18/h6-15,17,20-21H,5,16H2,1-4H3,(H,23,25)/t20-,21+/m1/s1.
What are the key properties of (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide?
(2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 402.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 93165371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).