(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide

C15H23FN2O3S — CID 119801231

IUPAC(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H23FN2O3S/c1-9(18-14(19)13(17)15(2,3)4)10-6-7-12(11(16)8-10)22(5,20)21/h6-9,13H,17H2,1-5H3,(H,18,19)/t9?,13-/m1/s1
InChIKeyKRUCPFMNCFNZFE-WCRCJTMVSA-N
MW330.43 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide (PubChem CID 119801231) has the molecular formula C15H23FN2O3S and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
PubChem CID119801231
Molecular FormulaC15H23FN2O3S
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H23FN2O3S/c1-9(18-14(19)13(17)15(2,3)4)10-6-7-12(11(16)8-10)22(5,20)21/h6-9,13H,17H2,1-5H3,(H,18,19)/t9?,13-/m1/s1
InChIKeyKRUCPFMNCFNZFE-WCRCJTMVSA-N
XLogP1.78
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119686370
2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylpentanamide
CID 119801243
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119801225
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
CID 119801244
(2R)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928603
2-amino-N-[1-(3-fluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76897375
2-amino-N-[1-(4-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 76896717
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-phenylpropanamide
CID 119951982
(2S)-2-amino-3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 61178572
1-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 119333676
(2S)-2-amino-3,3-dimethyl-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 81356570

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide (CID 119801231) is (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide is CC(NC(=O)[C@@H](N)C(C)(C)C)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide?
The InChIKey is KRUCPFMNCFNZFE-WCRCJTMVSA-N. The full InChI is InChI=1S/C15H23FN2O3S/c1-9(18-14(19)13(17)15(2,3)4)10-6-7-12(11(16)8-10)22(5,20)21/h6-9,13H,17H2,1-5H3,(H,18,19)/t9?,13-/m1/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide has a molecular weight of 330.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119801231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).