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

C14H19N3O3S — CID 104907196

IUPAC(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C14H19N3O3S/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)/t8?,10-/m1/s1
InChIKeyYTFWEKVYUOCPTR-LHIURRSHSA-N
MW309.39 g/mol
LogP1.42
Rot. Bonds5

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

(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide (PubChem CID 104907196) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
PubChem CID104907196
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C14H19N3O3S/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)/t8?,10-/m1/s1
InChIKeyYTFWEKVYUOCPTR-LHIURRSHSA-N
XLogP1.42
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide;hydrochloride
CID 119273967
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
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
3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
CID 119694614
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
(2S)-2-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-methylsulfanylbutanamide
CID 61148066
(2S)-2-amino-4-methylsulfanyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide;hydrochloride
CID 119281841
3-(4-fluorophenyl)sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9146076

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide (CID 104907196) is (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide?
The InChIKey is YTFWEKVYUOCPTR-LHIURRSHSA-N. The full InChI is InChI=1S/C14H19N3O3S/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)/t8?,10-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide has a molecular weight of 309.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).