methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate

C15H29NO4 — CID 24795303

IUPACmethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NCCC1OCC(C)(C)CO1
InChIInChI=1S/C15H29NO4/c1-11(2)8-12(14(17)18-5)16-7-6-13-19-9-15(3,4)10-20-13/h11-13,16H,6-10H2,1-5H3/t12-/m0/s1
InChIKeySFJRJPKHVUTQNI-LBPRGKRZSA-N
MW287.40 g/mol
LogP1.95
Rot. Bonds7

About methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate

methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate (PubChem CID 24795303) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate
PubChem CID24795303
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namemethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NCCC1OCC(C)(C)CO1
InChIInChI=1S/C15H29NO4/c1-11(2)8-12(14(17)18-5)16-7-6-13-19-9-15(3,4)10-20-13/h11-13,16H,6-10H2,1-5H3/t12-/m0/s1
InChIKeySFJRJPKHVUTQNI-LBPRGKRZSA-N
XLogP1.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate (CID 24795303) is methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NCCC1OCC(C)(C)CO1.
What is the InChIKey of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate?
The InChIKey is SFJRJPKHVUTQNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H29NO4/c1-11(2)8-12(14(17)18-5)16-7-6-13-19-9-15(3,4)10-20-13/h11-13,16H,6-10H2,1-5H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate?
methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate has a molecular weight of 287.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methylpentanoate is sourced from PubChem (CID 24795303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).