[4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate

C17H25NO5S — CID 51703447

IUPAC[4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc(N(C(=O)CC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H25NO5S/c1-12(2)10-16(19)18(24(5,21)22)14-6-8-15(9-7-14)23-17(20)11-13(3)4/h6-9,12-13H,10-11H2,1-5H3
InChIKeyFJTHBZOBWUNPRG-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.98
Rot. Bonds7

About [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate

[4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate (PubChem CID 51703447) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate
PubChem CID51703447
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name[4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1ccc(N(C(=O)CC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H25NO5S/c1-12(2)10-16(19)18(24(5,21)22)14-6-8-15(9-7-14)23-17(20)11-13(3)4/h6-9,12-13H,10-11H2,1-5H3
InChIKeyFJTHBZOBWUNPRG-UHFFFAOYSA-N
XLogP2.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 3,4-dimethylpentanoate
CID 123230696
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate
CID 101385509
[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 5133124
[4-[2-(dimethylamino)acetyl]oxyphenyl] 2-(dimethylamino)acetate
CID 68807016
(3-ethylphenyl) 3-methylbutanoate
CID 91711230
phenyl 3-hydroxybutanoate
CID 15128113
(2,2-dimethylchromen-6-yl) 3-methylbutanoate
CID 174537350
[4-[3-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] 3-methylpentanoate
CID 14287122
4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
CID 134158447
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125075203

Frequently Asked Questions

What is the IUPAC name of [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate?
The IUPAC name of [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate (CID 51703447) is [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate?
The canonical SMILES for [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate is CC(C)CC(=O)Oc1ccc(N(C(=O)CC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate?
The InChIKey is FJTHBZOBWUNPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12(2)10-16(19)18(24(5,21)22)14-6-8-15(9-7-14)23-17(20)11-13(3)4/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate?
[4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate has a molecular weight of 355.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methylbutanoyl(methylsulfonyl)amino]phenyl] 3-methylbutanoate is sourced from PubChem (CID 51703447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).