5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride

C15H23ClFN3O2 — CID 119798147

IUPAC5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cc(NC(=O)[C@@H](N)C(C)(C)C)ccc1F.Cl
InChIInChI=1S/C15H22FN3O2.ClH/c1-15(2,3)12(17)13(20)18-9-6-7-11(16)10(8-9)14(21)19(4)5;/h6-8,12H,17H2,1-5H3,(H,18,20);1H/t12-;/m1./s1
InChIKeyICSNNNKUKPMPMT-UTONKHPSSA-N
MW331.82 g/mol
LogP2.26
Rot. Bonds3

About 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride

5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride (PubChem CID 119798147) has the molecular formula C15H23ClFN3O2 and a molecular weight of 331.82 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
PubChem CID119798147
Molecular FormulaC15H23ClFN3O2
Molecular Weight331.82 g/mol
Exact Mass331.15
IUPAC Name5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cc(NC(=O)[C@@H](N)C(C)(C)C)ccc1F.Cl
InChIInChI=1S/C15H22FN3O2.ClH/c1-15(2,3)12(17)13(20)18-9-6-7-11(16)10(8-9)14(21)19(4)5;/h6-8,12H,17H2,1-5H3,(H,18,20);1H/t12-;/m1./s1
InChIKeyICSNNNKUKPMPMT-UTONKHPSSA-N
XLogP2.26
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
CID 119808600
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
CID 119798173
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
CID 103869120
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
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-[(2-amino-3-methylbutanoyl)amino]-2-chloro-N,N-dimethylbenzamide;hydrochloride
CID 119286908
(2R)-2-amino-N-(3,5-difluorophenyl)-3,3-dimethylbutanamide
CID 103928376
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-chloro-N,N-diethylbenzamide;hydrochloride
CID 119712534
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
(2S)-2-amino-3,3-dimethyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119686872

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride (CID 119798147) is 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride is CN(C)C(=O)c1cc(NC(=O)[C@@H](N)C(C)(C)C)ccc1F.Cl.
What is the InChIKey of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is ICSNNNKUKPMPMT-UTONKHPSSA-N. The full InChI is InChI=1S/C15H22FN3O2.ClH/c1-15(2,3)12(17)13(20)18-9-6-7-11(16)10(8-9)14(21)19(4)5;/h6-8,12H,17H2,1-5H3,(H,18,20);1H/t12-;/m1./s1.
What are the key properties of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride?
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 331.82 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 119798147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).