[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium

C9H21N2O2+ — CID 87319062

IUPAC[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium
SMILESCOC(=O)[C@H](CCCN)[N+](C)(C)C
InChIInChI=1S/C9H21N2O2/c1-11(2,3)8(6-5-7-10)9(12)13-4/h8H,5-7,10H2,1-4H3/q+1/t8-/m0/s1
InChIKeyZDOFHMUSCBSAHT-QMMMGPOBSA-N
MW189.28 g/mol
LogP-0.03
Rot. Bonds5

About [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium

[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium (PubChem CID 87319062) has the molecular formula C9H21N2O2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium
PubChem CID87319062
Molecular FormulaC9H21N2O2+
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium
SMILESCOC(=O)[C@H](CCCN)[N+](C)(C)C
InChIInChI=1S/C9H21N2O2/c1-11(2,3)8(6-5-7-10)9(12)13-4/h8H,5-7,10H2,1-4H3/q+1/t8-/m0/s1
InChIKeyZDOFHMUSCBSAHT-QMMMGPOBSA-N
XLogP-0.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
ethane;methyl 2,5-diaminopentanoate
CID 142442335
methyl 5-amino-2-(1-aminoethyl)pentanoate
CID 19005199
methyl 5-amino-2-(chloromethylamino)pentanoate
CID 18177484
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
methyl 2,6-diaminohexanoate;prop-1-yne
CID 144623204
(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959
methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
[13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium
CID 87968582
5-amino-2-methoxypentanoic acid;hydrochloride
CID 160515650
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium (CID 87319062) is [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium is COC(=O)[C@H](CCCN)[N+](C)(C)C.
What is the InChIKey of [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium?
The InChIKey is ZDOFHMUSCBSAHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H21N2O2/c1-11(2,3)8(6-5-7-10)9(12)13-4/h8H,5-7,10H2,1-4H3/q+1/t8-/m0/s1.
What are the key properties of [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium?
[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium has a molecular weight of 189.28 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium is sourced from PubChem (CID 87319062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).