[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium

C7H14NO4+ — CID 6994978

IUPAC[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
SMILESCOC(=O)CC[C@H]([NH3+])C(=O)OC
InChIInChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/p+1/t5-/m0/s1
InChIKeyYEJSPQZHMWGIGP-YFKPBYRVSA-O
MW176.19 g/mol
LogP-1.28
Rot. Bonds4

About [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium

[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium (PubChem CID 6994978) has the molecular formula C7H14NO4+ and a molecular weight of 176.19 g/mol. Its IUPAC name is [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
PubChem CID6994978
Molecular FormulaC7H14NO4+
Molecular Weight176.19 g/mol
Exact Mass176.09
IUPAC Name[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
SMILESCOC(=O)CC[C@H]([NH3+])C(=O)OC
InChIInChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/p+1/t5-/m0/s1
InChIKeyYEJSPQZHMWGIGP-YFKPBYRVSA-O
XLogP-1.28
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl 4-amino-4-bromobutanoate
CID 175158187
dimethyl 4-methylheptanedioate
CID 521222
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
methyl (4S)-4-aminohexanoate
CID 130019319
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
6-methoxy-3-methoxycarbonyl-2,6-dioxohexanoic acid
CID 175166085
[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride
CID 11089122

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium?
The IUPAC name of [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium (CID 6994978) is [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium.
What is the SMILES notation for [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium?
The canonical SMILES for [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium is COC(=O)CC[C@H]([NH3+])C(=O)OC.
What is the InChIKey of [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium?
The InChIKey is YEJSPQZHMWGIGP-YFKPBYRVSA-O. The full InChI is InChI=1S/C7H13NO4/c1-11-6(9)4-3-5(8)7(10)12-2/h5H,3-4,8H2,1-2H3/p+1/t5-/m0/s1.
What are the key properties of [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium?
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium has a molecular weight of 176.19 g/mol, XLogP of -1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium is sourced from PubChem (CID 6994978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).