dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate

C15H27NO6 — CID 24795427

IUPACdimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NCCC1OCC(C)(C)CO1)C(=O)OC
InChIInChI=1S/C15H27NO6/c1-15(2)9-21-13(22-10-15)7-8-16-11(14(18)20-4)5-6-12(17)19-3/h11,13,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyKCPPPGPRRMEDMA-NSHDSACASA-N
MW317.38 g/mol
LogP0.86
Rot. Bonds8

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

dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate (PubChem CID 24795427) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
PubChem CID24795427
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Namedimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NCCC1OCC(C)(C)CO1)C(=O)OC
InChIInChI=1S/C15H27NO6/c1-15(2)9-21-13(22-10-15)7-8-16-11(14(18)20-4)5-6-12(17)19-3/h11,13,16H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyKCPPPGPRRMEDMA-NSHDSACASA-N
XLogP0.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate (CID 24795427) is dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate is COC(=O)CC[C@H](NCCC1OCC(C)(C)CO1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
The InChIKey is KCPPPGPRRMEDMA-NSHDSACASA-N. The full InChI is InChI=1S/C15H27NO6/c1-15(2)9-21-13(22-10-15)7-8-16-11(14(18)20-4)5-6-12(17)19-3/h11,13,16H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate?
dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate has a molecular weight of 317.38 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]pentanedioate is sourced from PubChem (CID 24795427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).