(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide

C22H33NO5S — CID 90789755

IUPAC(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H]1C(=O)COC1C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H33NO5S/c1-14(2)11-19(21(25)23-20-15(3)28-12-18(20)24)29(26,27)13-16-7-9-17(10-8-16)22(4,5)6/h7-10,14-15,19-20H,11-13H2,1-6H3,(H,23,25)/t15?,19-,20+/m0/s1
InChIKeyFMBOSPMZRSJCKH-RMSVRTADSA-N
MW423.58 g/mol
LogP2.79
Rot. Bonds7

About (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide

(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide (PubChem CID 90789755) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide
PubChem CID90789755
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Name(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@H]1C(=O)COC1C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H33NO5S/c1-14(2)11-19(21(25)23-20-15(3)28-12-18(20)24)29(26,27)13-16-7-9-17(10-8-16)22(4,5)6/h7-10,14-15,19-20H,11-13H2,1-6H3,(H,23,25)/t15?,19-,20+/m0/s1
InChIKeyFMBOSPMZRSJCKH-RMSVRTADSA-N
XLogP2.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide (CID 90789755) is (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide is CC(C)C[C@@H](C(=O)N[C@H]1C(=O)COC1C)S(=O)(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The InChIKey is FMBOSPMZRSJCKH-RMSVRTADSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-14(2)11-19(21(25)23-20-15(3)28-12-18(20)24)29(26,27)13-16-7-9-17(10-8-16)22(4,5)6/h7-10,14-15,19-20H,11-13H2,1-6H3,(H,23,25)/t15?,19-,20+/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide?
(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide has a molecular weight of 423.58 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide is sourced from PubChem (CID 90789755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).