5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate

C11H20N2O3 — CID 87196765

IUPAC5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
SMILESC=CC(=O)NCCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C11H20N2O3/c1-5-10(14)12-8-6-7-9(11(15)16)13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H-,12,14,15,16)
InChIKeyKUNXXKHVJCWTKE-UHFFFAOYSA-N
MW228.29 g/mol
LogP-1.11
Rot. Bonds7

About 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate

5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate (PubChem CID 87196765) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
PubChem CID87196765
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
SMILESC=CC(=O)NCCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C11H20N2O3/c1-5-10(14)12-8-6-7-9(11(15)16)13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H-,12,14,15,16)
InChIKeyKUNXXKHVJCWTKE-UHFFFAOYSA-N
XLogP-1.11
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Acetamido-5-(trimethylazaniumyl)pentanoate
CID 20847638
(2S)-2-acetamido-5-(trimethylazaniumyl)pentanoate
CID 23427958
2-Amino-5-(prop-2-enoylamino)pentanoic acid
CID 10197981
(2S)-2-amino-5-(prop-2-enoylamino)pentanoic acid
CID 11654969
2-(Prop-2-enoylamino)pentanoic acid
CID 18798141
5-(Carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 18798148
(2S)-2-(prop-2-enoylamino)pentanoic acid
CID 53676552
(2S)-2,5-bis(prop-2-enoylamino)pentanoic acid
CID 53734428
(2S)-2,5-bis(but-2-enoylamino)pentanoic acid
CID 53927819
(2S)-5-amino-2-(but-2-enoylamino)pentanoic acid
CID 53995790
(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid
CID 54255478
(2S)-5-(dimethylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 54422723

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate (CID 87196765) is 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate is C=CC(=O)NCCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The InChIKey is KUNXXKHVJCWTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-10(14)12-8-6-7-9(11(15)16)13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H-,12,14,15,16).
What are the key properties of 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate has a molecular weight of 228.29 g/mol, XLogP of -1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 87196765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).