2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid

C8H17N4O2+ — CID 58732071

IUPAC2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid
SMILESCNC(NC)=[N+]1CCC1C(N)C(=O)O
InChIInChI=1S/C8H16N4O2/c1-10-8(11-2)12-4-3-5(12)6(9)7(13)14/h5-6H,3-4,9H2,1-2H3,(H2,10,11,13,14)/p+1
InChIKeyGAZVDNWHEWSEAU-UHFFFAOYSA-O
MW201.25 g/mol
LogP-2.02
Rot. Bonds2

About 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid

2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid (PubChem CID 58732071) has the molecular formula C8H17N4O2+ and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid
PubChem CID58732071
Molecular FormulaC8H17N4O2+
Molecular Weight201.25 g/mol
Exact Mass201.13
IUPAC Name2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid
SMILESCNC(NC)=[N+]1CCC1C(N)C(=O)O
InChIInChI=1S/C8H16N4O2/c1-10-8(11-2)12-4-3-5(12)6(9)7(13)14/h5-6H,3-4,9H2,1-2H3,(H2,10,11,13,14)/p+1
InChIKeyGAZVDNWHEWSEAU-UHFFFAOYSA-O
XLogP-2.02
TPSA90.39 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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(1R,6R)-6-[amino(carboxy)methyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 10331319
(2S)-2-amino-2-(2-methylcyclopropyl)acetic acid
CID 58242042
2-amino-2-cyclohexyl-N-methylacetamide
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2-amino-2-(2-methylcyclopentyl)acetic acid
CID 4308805
(2S)-2-amino-2-(3-oxocyclobutyl)acetic acid
CID 129493888
2-amino-2-(3-oxocyclobutyl)acetic acid
CID 121208056
2-amino-2-hydroxyacetic acid;methylcyclopropane
CID 67301072
2-amino-2-cyclohexyl-N-methylacetamide;hydrochloride
CID 66985507
(2S)-2-amino-2-[(1S,2R,3R,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 122229668
CID 86589108
CID 86589108

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid?
The IUPAC name of 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid (CID 58732071) is 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid?
The canonical SMILES for 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid is CNC(NC)=[N+]1CCC1C(N)C(=O)O.
What is the InChIKey of 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid?
The InChIKey is GAZVDNWHEWSEAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N4O2/c1-10-8(11-2)12-4-3-5(12)6(9)7(13)14/h5-6H,3-4,9H2,1-2H3,(H2,10,11,13,14)/p+1.
What are the key properties of 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid?
2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid has a molecular weight of 201.25 g/mol, XLogP of -2.02, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-[bis(methylamino)methylidene]azetidin-1-ium-2-yl]acetic acid is sourced from PubChem (CID 58732071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).