(1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium

C11H21N2O3+ — CID 22244846

IUPAC(1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium
SMILESC=C(C)C(=O)[N+](C)(C)C(CC)C(N)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-6-8(9(12)11(15)16)13(4,5)10(14)7(2)3/h8-9H,2,6,12H2,1,3-5H3/p+1
InChIKeyZBFSALQTXKJNLJ-UHFFFAOYSA-O
MW229.30 g/mol
LogP0.36
Rot. Bonds5

About (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium

(1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium (PubChem CID 22244846) has the molecular formula C11H21N2O3+ and a molecular weight of 229.30 g/mol. Its IUPAC name is (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium.

Molecular Properties

Compound Name(1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium
PubChem CID22244846
Molecular FormulaC11H21N2O3+
Molecular Weight229.30 g/mol
Exact Mass229.15
IUPAC Name(1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium
SMILESC=C(C)C(=O)[N+](C)(C)C(CC)C(N)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-6-8(9(12)11(15)16)13(4,5)10(14)7(2)3/h8-9H,2,6,12H2,1,3-5H3/p+1
InChIKeyZBFSALQTXKJNLJ-UHFFFAOYSA-O
XLogP0.36
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
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

2-Amino-6-[[2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]hexanoic acid
CID 71592733
(S)-2-Amino-6-methacrylamidohexanoic acid
CID 18391586
N-methacryloyl-glycylleucine
CID 53992817
2-(2-Methylprop-2-enoylamino)pentanoic acid
CID 18798150
2-Amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 21216975
(1-Amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
CID 21262198
(2S)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 53914558
2-Amino-5-(2-methylprop-2-enoylamino)pentanoic acid
CID 58271806
2-Amino-3-(2-methylprop-2-enoylamino)propanoic acid
CID 58271880
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

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium?
The IUPAC name of (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium (CID 22244846) is (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium.
What is the SMILES notation for (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium?
The canonical SMILES for (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium is C=C(C)C(=O)[N+](C)(C)C(CC)C(N)C(=O)O.
What is the InChIKey of (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium?
The InChIKey is ZBFSALQTXKJNLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3/c1-6-8(9(12)11(15)16)13(4,5)10(14)7(2)3/h8-9H,2,6,12H2,1,3-5H3/p+1.
What are the key properties of (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium?
(1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium has a molecular weight of 229.30 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium is sourced from PubChem (CID 22244846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).