(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride

C15H22ClN3O3 — CID 119781420

IUPAC(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
SMILESCN1C(=O)COc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc21.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-15(2,3)13(16)14(20)17-9-5-6-11-10(7-9)18(4)12(19)8-21-11;/h5-7,13H,8,16H2,1-4H3,(H,17,20);1H/t13-;/m1./s1
InChIKeyKWRILJOVPAZBRL-BTQNPOSSSA-N
MW327.81 g/mol
LogP1.78
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride

(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride (PubChem CID 119781420) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
PubChem CID119781420
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
SMILESCN1C(=O)COc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc21.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-15(2,3)13(16)14(20)17-9-5-6-11-10(7-9)18(4)12(19)8-21-11;/h5-7,13H,8,16H2,1-4H3,(H,17,20);1H/t13-;/m1./s1
InChIKeyKWRILJOVPAZBRL-BTQNPOSSSA-N
XLogP1.78
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanamide
CID 119889241
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417
2-(2-aminoethylsulfanyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 84553125
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
2,2,3,3-tetramethyl-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 146081080
(2R)-2-(2-fluorophenoxy)-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 51583881
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoacetamide
CID 51049026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride (CID 119781420) is (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride is CN1C(=O)COc2ccc(NC(=O)[C@@H](N)C(C)(C)C)cc21.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
The InChIKey is KWRILJOVPAZBRL-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-15(2,3)13(16)14(20)17-9-5-6-11-10(7-9)18(4)12(19)8-21-11;/h5-7,13H,8,16H2,1-4H3,(H,17,20);1H/t13-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride?
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride is sourced from PubChem (CID 119781420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).