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

C11H20N2O3 — CID 87587832

IUPAC3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
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)
InChIKeyZKPYKGBBWOJABV-UHFFFAOYSA-N
MW228.29 g/mol
LogP-1.11
Rot. Bonds6

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

3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate (PubChem CID 87587832) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
PubChem CID87587832
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
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)
InChIKeyZKPYKGBBWOJABV-UHFFFAOYSA-N
XLogP-1.11
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-4-methylpentanoate
CID 86583462
(2S,3S)-2-{[(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoyl]amino}-3-methylpentanoate
CID 91666331
2-(Prop-2-enoylamino)pentanoic acid
CID 18798141
(1-Amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
CID 21262198
(2S)-2-(prop-2-enoylamino)pentanoic acid
CID 53676552
5-(Prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
CID 87196765
2-(Dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 87269994
2-(Dimethylamino)-3-(prop-2-enoylamino)pentanoic acid
CID 87270007
3-(2-Methylprop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
CID 87586966
[1-Carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium
CID 87586967
[1-Carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium
CID 87587833
Ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate
CID 90685129

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate (CID 87587832) is 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate is C=CC(=O)NC(CC)C(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
The InChIKey is ZKPYKGBBWOJABV-UHFFFAOYSA-N. 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).
What are the key properties of 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate?
3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate has a molecular weight of 228.29 g/mol, XLogP of -1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 87587832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).