[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H21NO7 — CID 9341376

IUPAC[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C14H21NO7/c1-9(2)6-10(13(17)19-3)15-12(16)8-22-14(18)11-7-20-4-5-21-11/h7,9-10H,4-6,8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyMIUWGCCMDKXQID-JTQLQIEISA-N
MW315.32 g/mol
LogP0.12
Rot. Bonds7

About [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 9341376) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID9341376
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C14H21NO7/c1-9(2)6-10(13(17)19-3)15-12(16)8-22-14(18)11-7-20-4-5-21-11/h7,9-10H,4-6,8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyMIUWGCCMDKXQID-JTQLQIEISA-N
XLogP0.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 9341376) is [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is MIUWGCCMDKXQID-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21NO7/c1-9(2)6-10(13(17)19-3)15-12(16)8-22-14(18)11-7-20-4-5-21-11/h7,9-10H,4-6,8H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 9341376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).