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

C11H21N2O3+ — CID 87587833

IUPAC[1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium
SMILESC=CC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C11H20N2O3/c1-6-8(12-9(14)7-2)10(11(15)16)13(3,4)5/h7-8,10H,2,6H2,1,3-5H3,(H-,12,14,15,16)/p+1
InChIKeyZKPYKGBBWOJABV-UHFFFAOYSA-O
MW229.30 g/mol
LogP0.23
Rot. Bonds6

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

[1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium (PubChem CID 87587833) has the molecular formula C11H21N2O3+ and a molecular weight of 229.30 g/mol. Its IUPAC name is [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium
PubChem CID87587833
Molecular FormulaC11H21N2O3+
Molecular Weight229.30 g/mol
Exact Mass229.15
IUPAC Name[1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium
SMILESC=CC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C11H20N2O3/c1-6-8(12-9(14)7-2)10(11(15)16)13(3,4)5/h7-8,10H,2,6H2,1,3-5H3,(H-,12,14,15,16)/p+1
InChIKeyZKPYKGBBWOJABV-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

dapdiamide C
CID 45379389
dapdiamide B
CID 45379388
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CID 162660400
3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanyl-L-isoleucine
CID 86583461
Acryloyllysine
CID 53855319
6-[2-(Prop-2-enoylamino)hexanoylamino]hexanoic acid
CID 17935577
(2R)-6-amino-2-(prop-2-enoylamino)hexanoic acid
CID 18634838
2-(Prop-2-enoylamino)pentanoic acid
CID 18798141
(1-Amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
CID 21262198
(1-Amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium
CID 22244846
6-Amino-2-(prop-2-enoylamino)hexanoic acid
CID 22717437
2-[Bis(carboxymethyl)amino]-6-(prop-2-enoylamino)hexanoic acid
CID 23584671

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium?
The IUPAC name of [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium (CID 87587833) is [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium is C=CC(=O)NC(CC)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium?
The InChIKey is ZKPYKGBBWOJABV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3/c1-6-8(12-9(14)7-2)10(11(15)16)13(3,4)5/h7-8,10H,2,6H2,1,3-5H3,(H-,12,14,15,16)/p+1.
What are the key properties of [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium?
[1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium 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 [1-carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium is sourced from PubChem (CID 87587833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).