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

C14H21FN2O3S — CID 119333678

IUPAC(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C14H21FN2O3S/c1-8(2)13(16)14(18)17-9(3)10-5-6-12(11(15)7-10)21(4,19)20/h5-9,13H,16H2,1-4H3,(H,17,18)/t9?,13-/m0/s1
InChIKeyLBQJLSFLSPRWGG-NCWAPJAISA-N
MW316.40 g/mol
LogP1.39
Rot. Bonds5

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

(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide (PubChem CID 119333678) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
PubChem CID119333678
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C14H21FN2O3S/c1-8(2)13(16)14(18)17-9(3)10-5-6-12(11(15)7-10)21(4,19)20/h5-9,13H,16H2,1-4H3,(H,17,18)/t9?,13-/m0/s1
InChIKeyLBQJLSFLSPRWGG-NCWAPJAISA-N
XLogP1.39
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119801231
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
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-phenylpropanamide
CID 119951982
1-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]cyclohexane-1-carboxamide
CID 119333676
(2S)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3-methylbutanamide
CID 61155319
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
CID 102562820
4-[1-(3-fluoro-4-methylsulfonylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673846
(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119686370
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-1-methylimidazole-2-carboxamide
CID 71989210

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide (CID 119333678) is (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide is CC(NC(=O)[C@@H](N)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-methylbutanamide?
The InChIKey is LBQJLSFLSPRWGG-NCWAPJAISA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-8(2)13(16)14(18)17-9(3)10-5-6-12(11(15)7-10)21(4,19)20/h5-9,13H,16H2,1-4H3,(H,17,18)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide has a molecular weight of 316.40 g/mol, XLogP of 1.39, 5 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-methylbutanamide is sourced from PubChem (CID 119333678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).