2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid

C14H24N2O4 — CID 79801133

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)N1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-3-14(2,12(17)18)15-13(19)16-8-9-20-11-7-5-4-6-10(11)16/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyYXFLJZXYYZLHQH-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.59
Rot. Bonds3

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid (PubChem CID 79801133) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid
PubChem CID79801133
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)N1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-3-14(2,12(17)18)15-13(19)16-8-9-20-11-7-5-4-6-10(11)16/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyYXFLJZXYYZLHQH-UHFFFAOYSA-N
XLogP1.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid with MolForge

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Related Compounds

2-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 79801990
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2,2,3-trimethylbutanoic acid
CID 65263657
2-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535126
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
CID 107566655
2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
CID 79801930
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002624
2-methyl-2-[(3-methylmorpholine-4-carbonyl)amino]butanoic acid
CID 79800880
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
CID 81066248
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839348

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid (CID 79801133) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)N1CCOC2CCCCC21)C(=O)O.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid?
The InChIKey is YXFLJZXYYZLHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-3-14(2,12(17)18)15-13(19)16-8-9-20-11-7-5-4-6-10(11)16/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 79801133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).