3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid

C15H27NO5 — CID 90122301

IUPAC3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid
SMILESCC(CC(C)(C)C)C(NC(=O)OC1CCOCC1)C(=O)O
InChIInChI=1S/C15H27NO5/c1-10(9-15(2,3)4)12(13(17)18)16-14(19)21-11-5-7-20-8-6-11/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyQFJNIIBPTSMSLF-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.42
Rot. Bonds5

About 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid

3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid (PubChem CID 90122301) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid
PubChem CID90122301
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid
SMILESCC(CC(C)(C)C)C(NC(=O)OC1CCOCC1)C(=O)O
InChIInChI=1S/C15H27NO5/c1-10(9-15(2,3)4)12(13(17)18)16-14(19)21-11-5-7-20-8-6-11/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyQFJNIIBPTSMSLF-UHFFFAOYSA-N
XLogP2.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-4-yl N-(2,5-dimethyl-4-methylidenehexan-3-yl)carbamate
CID 91201551
(2S)-2-[[(3R)-oxolan-3-yl]oxycarbonylamino]propanoic acid
CID 90999920
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
2-[[2-(oxan-4-yloxy)acetyl]amino]propanoic acid
CID 119349069
2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119348600
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]propanoic acid
CID 119943226
oxan-4-yl 2-(dimethylamino)-3-methylbutanoate
CID 170248516
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
oxan-4-yl (2S)-2-(chloroamino)propanoate
CID 156835957
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054
oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170970345

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid?
The IUPAC name of 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid (CID 90122301) is 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid.
What is the SMILES notation for 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid?
The canonical SMILES for 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid is CC(CC(C)(C)C)C(NC(=O)OC1CCOCC1)C(=O)O.
What is the InChIKey of 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid?
The InChIKey is QFJNIIBPTSMSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-10(9-15(2,3)4)12(13(17)18)16-14(19)21-11-5-7-20-8-6-11/h10-12H,5-9H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid?
3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid has a molecular weight of 301.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(oxan-4-yloxycarbonylamino)hexanoic acid is sourced from PubChem (CID 90122301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).