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

C14H20ClN3O3S — CID 119273967

IUPAC(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-8-13(18)17-11-7-9(3-4-12(11)20-8)16-14(19)10(15)5-6-21-2;/h3-4,7-8,10H,5-6,15H2,1-2H3,(H,16,19)(H,17,18);1H/t8?,10-;/m0./s1
InChIKeyWFDFWSCGCBXWOW-LQRGNCEWSA-N
MW345.85 g/mol
LogP1.85
Rot. Bonds5

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

(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119273967) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119273967
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-8-13(18)17-11-7-9(3-4-12(11)20-8)16-14(19)10(15)5-6-21-2;/h3-4,7-8,10H,5-6,15H2,1-2H3,(H,16,19)(H,17,18);1H/t8?,10-;/m0./s1
InChIKeyWFDFWSCGCBXWOW-LQRGNCEWSA-N
XLogP1.85
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
CID 104907196
2-amino-3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273978
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
(2S)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenylpentanamide
CID 9145292
3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
CID 119694614
(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
CID 119281841
2-methyl-2-(methylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 62836577
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 94176787
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride (CID 119273967) is (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2.Cl.
What is the InChIKey of (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is WFDFWSCGCBXWOW-LQRGNCEWSA-N. The full InChI is InChI=1S/C14H19N3O3S.ClH/c1-8-13(18)17-11-7-9(3-4-12(11)20-8)16-14(19)10(15)5-6-21-2;/h3-4,7-8,10H,5-6,15H2,1-2H3,(H,16,19)(H,17,18);1H/t8?,10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119273967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).