2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate

C14H26N2O5 — CID 174589209

IUPAC2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
SMILESCN[C@@H](CCC(N)=O)C(=O)OCCC1OCC(C)(C)CO1
InChIInChI=1S/C14H26N2O5/c1-14(2)8-20-12(21-9-14)6-7-19-13(18)10(16-3)4-5-11(15)17/h10,12,16H,4-9H2,1-3H3,(H2,15,17)/t10-/m0/s1
InChIKeyQYBDCPMCBJBRHW-JTQLQIEISA-N
MW302.37 g/mol
LogP0.17
Rot. Bonds8

About 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate

2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate (PubChem CID 174589209) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
PubChem CID174589209
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate
SMILESCN[C@@H](CCC(N)=O)C(=O)OCCC1OCC(C)(C)CO1
InChIInChI=1S/C14H26N2O5/c1-14(2)8-20-12(21-9-14)6-7-19-13(18)10(16-3)4-5-11(15)17/h10,12,16H,4-9H2,1-3H3,(H2,15,17)/t10-/m0/s1
InChIKeyQYBDCPMCBJBRHW-JTQLQIEISA-N
XLogP0.17
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
The IUPAC name of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate (CID 174589209) is 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate.
What is the SMILES notation for 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
The canonical SMILES for 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate is CN[C@@H](CCC(N)=O)C(=O)OCCC1OCC(C)(C)CO1.
What is the InChIKey of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
The InChIKey is QYBDCPMCBJBRHW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H26N2O5/c1-14(2)8-20-12(21-9-14)6-7-19-13(18)10(16-3)4-5-11(15)17/h10,12,16H,4-9H2,1-3H3,(H2,15,17)/t10-/m0/s1.
What are the key properties of 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate has a molecular weight of 302.37 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (2S)-5-amino-2-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 174589209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).