(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide

C17H19FN2O — CID 104984259

IUPAC(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
SMILESCc1c(F)cccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H19FN2O/c1-12-14(18)8-5-9-16(12)20-17(21)15(19)11-10-13-6-3-2-4-7-13/h2-9,15H,10-11,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyRRLOKPHCSDMGRW-HNNXBMFYSA-N
MW286.35 g/mol
LogP3.03
Rot. Bonds5

About (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide

(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide (PubChem CID 104984259) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
PubChem CID104984259
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
SMILESCc1c(F)cccc1NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H19FN2O/c1-12-14(18)8-5-9-16(12)20-17(21)15(19)11-10-13-6-3-2-4-7-13/h2-9,15H,10-11,19H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyRRLOKPHCSDMGRW-HNNXBMFYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-(2-chlorophenyl)-4-phenylbutanamide
CID 114924914
2,2-difluoro-N-(3-fluoro-2-methylphenyl)acetamide
CID 103515626
4-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
CID 63324007
(2S)-2-amino-N-(4-iodo-2-methylphenyl)-4-phenylbutanamide
CID 104983994
2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929
2-amino-N-(1,3-dimethylpyrazol-4-yl)-4-phenylbutanamide
CID 102805533
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498147
2-amino-N-(2-chloro-6-methylphenyl)-4-phenylbutanamide
CID 114928777
(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide
CID 104984797
(2S)-2-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-phenylbutanamide
CID 104984517
2-amino-N-(2-bromo-4-chlorophenyl)-4-phenylbutanamide
CID 114929090
2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide (CID 104984259) is (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide is Cc1c(F)cccc1NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide?
The InChIKey is RRLOKPHCSDMGRW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-12-14(18)8-5-9-16(12)20-17(21)15(19)11-10-13-6-3-2-4-7-13/h2-9,15H,10-11,19H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide?
(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide has a molecular weight of 286.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide is sourced from PubChem (CID 104984259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).