[1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium

C12H23N2O3+ — CID 87586967

IUPAC[1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium
SMILESC=C(C)C(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C12H22N2O3/c1-7-9(13-11(15)8(2)3)10(12(16)17)14(4,5)6/h9-10H,2,7H2,1,3-6H3,(H-,13,15,16,17)/p+1
InChIKeyZCTVWOPXZWWHBT-UHFFFAOYSA-O
MW243.33 g/mol
LogP0.62
Rot. Bonds6

About [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium

[1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium (PubChem CID 87586967) has the molecular formula C12H23N2O3+ and a molecular weight of 243.33 g/mol. Its IUPAC name is [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium
PubChem CID87586967
Molecular FormulaC12H23N2O3+
Molecular Weight243.33 g/mol
Exact Mass243.17
IUPAC Name[1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium
SMILESC=C(C)C(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C12H22N2O3/c1-7-9(13-11(15)8(2)3)10(12(16)17)14(4,5)6/h9-10H,2,7H2,1,3-6H3,(H-,13,15,16,17)/p+1
InChIKeyZCTVWOPXZWWHBT-UHFFFAOYSA-O
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.62
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

N2-(2-Methylacryloyl)-L-lysine
CID 18634837
N-methacryl-oyl-l-leucine
CID 18649319
N-methacryloyl-glycylleucine
CID 53992817
4-Methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 9794213
6-Amino-2-(2-methylprop-2-enoylamino)hexanoic acid
CID 10375952
N-(5-methacryloylamino-1-carboxypentyl)imino Diacetic Acid
CID 18388512
(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 18654755
2-(2-Methylprop-2-enoylamino)hexanoic acid
CID 18798140
2-(2-Methylprop-2-enoylamino)pentanoic acid
CID 18798150
3-Methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 18798174
2-[2-(2-Methylprop-2-enoylamino)propanoylamino]propanoic acid
CID 20493958
(1-Amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
CID 21262198

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium?
The IUPAC name of [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium (CID 87586967) is [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium is C=C(C)C(=O)NC(CC)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium?
The InChIKey is ZCTVWOPXZWWHBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O3/c1-7-9(13-11(15)8(2)3)10(12(16)17)14(4,5)6/h9-10H,2,7H2,1,3-6H3,(H-,13,15,16,17)/p+1.
What are the key properties of [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium?
[1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium has a molecular weight of 243.33 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium is sourced from PubChem (CID 87586967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).