oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H29NO7 — CID 170970345

IUPACoxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COC(C)(C)O)C(=O)OC1CCOCC1
InChIInChI=1S/C16H29NO7/c1-15(2,3)24-14(19)17-12(10-22-16(4,5)20)13(18)23-11-6-8-21-9-7-11/h11-12,20H,6-10H2,1-5H3,(H,17,19)/t12-/m0/s1
InChIKeyLWGXKLFQSWMKIN-LBPRGKRZSA-N
MW347.41 g/mol
LogP1.35
Rot. Bonds6

About oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170970345) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameoxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID170970345
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Nameoxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COC(C)(C)O)C(=O)OC1CCOCC1
InChIInChI=1S/C16H29NO7/c1-15(2,3)24-14(19)17-12(10-22-16(4,5)20)13(18)23-11-6-8-21-9-7-11/h11-12,20H,6-10H2,1-5H3,(H,17,19)/t12-/m0/s1
InChIKeyLWGXKLFQSWMKIN-LBPRGKRZSA-N
XLogP1.35
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 159673903
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
CID 89270420
CID 89270420
cyclopentyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68700756
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
cyclopropyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 91201222
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
CID 159324937

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170970345) is oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](COC(C)(C)O)C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LWGXKLFQSWMKIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29NO7/c1-15(2,3)24-14(19)17-12(10-22-16(4,5)20)13(18)23-11-6-8-21-9-7-11/h11-12,20H,6-10H2,1-5H3,(H,17,19)/t12-/m0/s1.
What are the key properties of oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 347.41 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (2S)-3-(2-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170970345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).