3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate

C12H22N2O3 — CID 87586966

IUPAC3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
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)
InChIKeyZCTVWOPXZWWHBT-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.72
Rot. Bonds6

About 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate

3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate (PubChem CID 87586966) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
PubChem CID87586966
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
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)
InChIKeyZCTVWOPXZWWHBT-UHFFFAOYSA-N
XLogP-0.72
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S)-2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671304
N-methacryloyl-glycylleucine
CID 53992817
(2S)-2-[[2-[[(2S)-2-azaniumyl-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164671310
2-(2-Methylprop-2-enoylamino)pentanoic acid
CID 18798150
(1-Amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium
CID 22244846
(2S)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 53914558
2-[[2-(3-Methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
CID 58898518
2-(Dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 87269994
2-(Dimethylamino)-3-(prop-2-enoylamino)pentanoic acid
CID 87270007
2-[Bis(carboxymethyl)amino]-3-(2-methylprop-2-enoylamino)hexanoic acid
CID 87439620
[1-Carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium
CID 87586967
3-(Prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
CID 87587832

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate (CID 87586966) is 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate is C=C(C)C(=O)NC(CC)C(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The InChIKey is ZCTVWOPXZWWHBT-UHFFFAOYSA-N. 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).
What are the key properties of 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate has a molecular weight of 242.32 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 87586966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).