3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride

C13H19ClFN3O2 — CID 119727619

IUPAC3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1F.Cl
InChIInChI=1S/C13H18FN3O2.ClH/c1-13(2,3)10(15)12(19)17-9-6-7(11(16)18)4-5-8(9)14;/h4-6,10H,15H2,1-3H3,(H2,16,18)(H,17,19);1H/t10-;/m1./s1
InChIKeyPTFIIJZQFXLGJZ-HNCPQSOCSA-N
MW303.77 g/mol
LogP1.66
Rot. Bonds3

About 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride

3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride (PubChem CID 119727619) has the molecular formula C13H19ClFN3O2 and a molecular weight of 303.77 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride
PubChem CID119727619
Molecular FormulaC13H19ClFN3O2
Molecular Weight303.77 g/mol
Exact Mass303.11
IUPAC Name3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1F.Cl
InChIInChI=1S/C13H18FN3O2.ClH/c1-13(2,3)10(15)12(19)17-9-6-7(11(16)18)4-5-8(9)14;/h4-6,10H,15H2,1-3H3,(H2,16,18)(H,17,19);1H/t10-;/m1./s1
InChIKeyPTFIIJZQFXLGJZ-HNCPQSOCSA-N
XLogP1.66
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzoate
CID 61179435
3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-fluoro-4-methylbenzamide
CID 103928965
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide
CID 61154980
3-[(2-amino-3,3-dimethylbutanoyl)amino]-4-methoxybenzamide
CID 76887811
N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 76893268
(2R)-N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 103928590
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,4-difluorobenzamide
CID 61155996
(2R)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3,3-dimethylbutanamide
CID 103928803
3-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzamide
CID 104902798
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-3,3-dimethylbutanamide
CID 61148813
3-[(2-amino-5-methoxypentanoyl)amino]-4-fluorobenzamide
CID 81083526

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride?
The IUPAC name of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride (CID 119727619) is 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)Nc1cc(C(N)=O)ccc1F.Cl.
What is the InChIKey of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride?
The InChIKey is PTFIIJZQFXLGJZ-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H18FN3O2.ClH/c1-13(2,3)10(15)12(19)17-9-6-7(11(16)18)4-5-8(9)14;/h4-6,10H,15H2,1-3H3,(H2,16,18)(H,17,19);1H/t10-;/m1./s1.
What are the key properties of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride?
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride has a molecular weight of 303.77 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119727619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).