carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium

C11H21N2O3+ — CID 88537522

IUPACcarboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-6-9(14)12-11(2,3)8-13(4,5)7-10(15)16/h6H,1,7-8H2,2-5H3,(H-,12,14,15,16)/p+1
InChIKeyUUAQTCIJRKPPQO-UHFFFAOYSA-O
MW229.30 g/mol
LogP0.23
Rot. Bonds6

About carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium

carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium (PubChem CID 88537522) has the molecular formula C11H21N2O3+ and a molecular weight of 229.30 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
PubChem CID88537522
Molecular FormulaC11H21N2O3+
Molecular Weight229.30 g/mol
Exact Mass229.15
IUPAC Namecarboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(C)(C)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-6-9(14)12-11(2,3)8-13(4,5)7-10(15)16/h6H,1,7-8H2,2-5H3,(H-,12,14,15,16)/p+1
InChIKeyUUAQTCIJRKPPQO-UHFFFAOYSA-O
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[[2-(tert-butylamino)-2-oxoethyl]-prop-2-enylamino]acetate
CID 134845044
Carboxymethyl-dimethyl-propylazanium;prop-2-enamide
CID 17955325
Carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 22706909
Carboxymethyl-dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 57539286
Carboxymethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium bromide
CID 87363357
2-[Dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azaniumyl]acetate
CID 88537521
2-[Methyl-[2-(prop-2-enoylamino)acetyl]amino]acetic acid
CID 91021941
2-[[2-[[2-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 118000199
2-[[2-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetic acid
CID 118000415
Carboxymethyl-dimethyl-[2-[[2-(prop-2-enoylamino)acetyl]amino]ethyl]azanium
CID 124175163
2-[Dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]acetate
CID 132199444
Carboxymethyl-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
CID 132199445

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium (CID 88537522) is carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NC(C)(C)C[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
The InChIKey is UUAQTCIJRKPPQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3/c1-6-9(14)12-11(2,3)8-13(4,5)7-10(15)16/h6H,1,7-8H2,2-5H3,(H-,12,14,15,16)/p+1.
What are the key properties of carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium?
carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium has a molecular weight of 229.30 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 88537522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).