2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid

C14H24N2O4 — CID 119913781

IUPAC2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H24N2O4/c1-10(14(18)19)15(2)9-13(17)16-7-8-20-12-6-4-3-5-11(12)16/h10-12H,3-9H2,1-2H3,(H,18,19)
InChIKeyLNLXKJXEWWATFH-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.56
Rot. Bonds4

About 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid

2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119913781) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119913781
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C14H24N2O4/c1-10(14(18)19)15(2)9-13(17)16-7-8-20-12-6-4-3-5-11(12)16/h10-12H,3-9H2,1-2H3,(H,18,19)
InChIKeyLNLXKJXEWWATFH-UHFFFAOYSA-N
XLogP0.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
(2R)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 124834654
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 56802847
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]ethanone
CID 56569851
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
CID 81086873
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116683179
methyl (2S)-2-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]sulfanylpropanoate
CID 100909929
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[2,2-dimethylpropyl(3-hydroxypropyl)amino]ethanone
CID 111107280
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119733999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid (CID 119913781) is 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)CC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is LNLXKJXEWWATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-10(14(18)19)15(2)9-13(17)16-7-8-20-12-6-4-3-5-11(12)16/h10-12H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid?
2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119913781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).