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

C16H26ClN3O2 — CID 119808600

IUPAC5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1C(=O)N(C)C.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-10-7-8-11(9-12(10)15(21)19(5)6)18-14(20)13(17)16(2,3)4;/h7-9,13H,17H2,1-6H3,(H,18,20);1H/t13-;/m1./s1
InChIKeyFUITWGHAKBLTCI-BTQNPOSSSA-N
MW327.86 g/mol
LogP2.43
Rot. Bonds3

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

5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride (PubChem CID 119808600) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
PubChem CID119808600
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride
SMILESCc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1C(=O)N(C)C.Cl
InChIInChI=1S/C16H25N3O2.ClH/c1-10-7-8-11(9-12(10)15(21)19(5)6)18-14(20)13(17)16(2,3)4;/h7-9,13H,17H2,1-6H3,(H,18,20);1H/t13-;/m1./s1
InChIKeyFUITWGHAKBLTCI-BTQNPOSSSA-N
XLogP2.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
CID 119798147
3-[(2-amino-3,3-dimethylbutanoyl)amino]-N,N-dimethylbenzamide
CID 76887735
(2S)-N-(3-acetamido-4-methylphenyl)-2-amino-3,3-dimethylbutanamide
CID 61178466
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825
(2S)-2-amino-N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-3,3-dimethylbutanamide
CID 119780776
5-[(2-amino-3-methylbutanoyl)amino]-2-chloro-N,N-dimethylbenzamide;hydrochloride
CID 119286908
5-[(2-chloroacetyl)amino]-N,N,2-trimethylbenzamide
CID 166403824
(2S)-2-amino-N-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3,3-dimethylbutanamide
CID 119798970
5-[(1-aminocyclopropanecarbonyl)amino]-N,N,2-trimethylbenzamide
CID 119808581
5-[(1-aminocyclopentanecarbonyl)amino]-N,N,2-trimethylbenzamide;hydrochloride
CID 119337791
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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride?
The IUPAC name of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride (CID 119808600) is 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride.
What is the SMILES notation for 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride?
The canonical SMILES for 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride is Cc1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1C(=O)N(C)C.Cl.
What is the InChIKey of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride?
The InChIKey is FUITWGHAKBLTCI-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H25N3O2.ClH/c1-10-7-8-11(9-12(10)15(21)19(5)6)18-14(20)13(17)16(2,3)4;/h7-9,13H,17H2,1-6H3,(H,18,20);1H/t13-;/m1./s1.
What are the key properties of 5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride?
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N,2-trimethylbenzamide;hydrochloride has a molecular weight of 327.86 g/mol, XLogP of 2.43, 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]-N,N,2-trimethylbenzamide;hydrochloride is sourced from PubChem (CID 119808600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).