(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide

C13H18F2N2O2 — CID 119812870

IUPAC(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
SMILESCOc1cc(F)c(NC(=O)[C@@H](N)C(C)(C)C)cc1F
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)11(16)12(18)17-9-5-8(15)10(19-4)6-7(9)14/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyQMMQGEBIUHTBCJ-LLVKDONJSA-N
MW272.30 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide (PubChem CID 119812870) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
PubChem CID119812870
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide
SMILESCOc1cc(F)c(NC(=O)[C@@H](N)C(C)(C)C)cc1F
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)11(16)12(18)17-9-5-8(15)10(19-4)6-7(9)14/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1
InChIKeyQMMQGEBIUHTBCJ-LLVKDONJSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3-methylpentanamide;hydrochloride
CID 119812881
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,4-difluorobenzamide
CID 61155996
methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
CID 61179435
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-3,3-dimethylbutanamide
CID 61148813
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 61148145
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)-3,3-dimethylbutanamide
CID 61149030
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethylbutanamide
CID 103413783
(2R)-2-amino-N-(5-tert-butyl-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928652
(2S)-2-amino-N-[5-(tert-butylsulfamoyl)-2,4-difluorophenyl]-3,3-dimethylbutanamide
CID 119798894
(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61178965
(2R)-N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 103928590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide (CID 119812870) is (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide is COc1cc(F)c(NC(=O)[C@@H](N)C(C)(C)C)cc1F.
What is the InChIKey of (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide?
The InChIKey is QMMQGEBIUHTBCJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-13(2,3)11(16)12(18)17-9-5-8(15)10(19-4)6-7(9)14/h5-6,11H,16H2,1-4H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide has a molecular weight of 272.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,5-difluoro-4-methoxyphenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 119812870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).