[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium

C12H22NO4+ — CID 7015064

IUPAC[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
SMILESC=CCOC(=O)[C@@H]([NH3+])CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-8-16-11(15)9(13)6-7-10(14)17-12(2,3)4/h5,9H,1,6-8,13H2,2-4H3/p+1/t9-/m0/s1
InChIKeyNXCBQSGSQJTRJK-VIFPVBQESA-O
MW244.31 g/mol
LogP0.45
Rot. Bonds6

About [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium

[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium (PubChem CID 7015064) has the molecular formula C12H22NO4+ and a molecular weight of 244.31 g/mol. Its IUPAC name is [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
PubChem CID7015064
Molecular FormulaC12H22NO4+
Molecular Weight244.31 g/mol
Exact Mass244.15
IUPAC Name[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
SMILESC=CCOC(=O)[C@@H]([NH3+])CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-5-8-16-11(15)9(13)6-7-10(14)17-12(2,3)4/h5,9H,1,6-8,13H2,2-4H3/p+1/t9-/m0/s1
InChIKeyNXCBQSGSQJTRJK-VIFPVBQESA-O
XLogP0.45
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
N-[5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-prop-2-enoxymethanimidate
CID 59457034
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
tert-butyl (4R)-4-aminopentanoate
CID 58781983
[(2S)-1,5-dioxo-1,5-bis(prop-2-enoxy)pentan-2-yl]azanium;4-methylbenzenesulfonate
CID 71308491
tert-butyl 4-methylpentanoate
CID 14724205
prop-2-enyl 3-methyl-2-[[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pentanoate
CID 123593053
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium?
The IUPAC name of [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium (CID 7015064) is [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium.
What is the SMILES notation for [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium?
The canonical SMILES for [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium is C=CCOC(=O)[C@@H]([NH3+])CCC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium?
The InChIKey is NXCBQSGSQJTRJK-VIFPVBQESA-O. The full InChI is InChI=1S/C12H21NO4/c1-5-8-16-11(15)9(13)6-7-10(14)17-12(2,3)4/h5,9H,1,6-8,13H2,2-4H3/p+1/t9-/m0/s1.
What are the key properties of [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium?
[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium has a molecular weight of 244.31 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium is sourced from PubChem (CID 7015064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).