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

C14H24N2O5 — CID 66002624

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)N1CCOC2CCCCC21)CC(=O)O
InChIInChI=1S/C14H24N2O5/c1-14(20,8-12(17)18)9-15-13(19)16-6-7-21-11-5-3-2-4-10(11)16/h10-11,20H,2-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyYUBODYBZEHHBBB-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.57
Rot. Bonds4

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

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002624) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
PubChem CID66002624
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)N1CCOC2CCCCC21)CC(=O)O
InChIInChI=1S/C14H24N2O5/c1-14(20,8-12(17)18)9-15-13(19)16-6-7-21-11-5-3-2-4-10(11)16/h10-11,20H,2-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyYUBODYBZEHHBBB-UHFFFAOYSA-N
XLogP0.57
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid (CID 66002624) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)N1CCOC2CCCCC21)CC(=O)O.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is YUBODYBZEHHBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-14(20,8-12(17)18)9-15-13(19)16-6-7-21-11-5-3-2-4-10(11)16/h10-11,20H,2-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 300.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).