(1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium

C10H19N2O3+ — CID 21262198

IUPAC(1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)C(CC)C(N)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-5-7(9(11)10(14)15)12(3,4)8(13)6-2/h6-7,9H,2,5,11H2,1,3-4H3/p+1
InChIKeyFUUXBLPHDPSMHN-UHFFFAOYSA-O
MW215.27 g/mol
LogP-0.03
Rot. Bonds5

About (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium

(1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium (PubChem CID 21262198) has the molecular formula C10H19N2O3+ and a molecular weight of 215.27 g/mol. Its IUPAC name is (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium.

Molecular Properties

Compound Name(1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
PubChem CID21262198
Molecular FormulaC10H19N2O3+
Molecular Weight215.27 g/mol
Exact Mass215.14
IUPAC Name(1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium
SMILESC=CC(=O)[N+](C)(C)C(CC)C(N)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-5-7(9(11)10(14)15)12(3,4)8(13)6-2/h6-7,9H,2,5,11H2,1,3-4H3/p+1
InChIKeyFUUXBLPHDPSMHN-UHFFFAOYSA-O
XLogP-0.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.03
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-(Prop-2-enoylamino)pentanoic acid
CID 18798141
(1-Amino-1-carboxybutan-2-yl)-dimethyl-(2-methylprop-2-enoyl)azanium
CID 22244846
(2S)-2-(prop-2-enoylamino)pentanoic acid
CID 53676552
(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid
CID 54255478
2-(Dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 87269994
2-(Dimethylamino)-3-(prop-2-enoylamino)pentanoic acid
CID 87270007
[1-Carboxy-2-(2-methylprop-2-enoylamino)butyl]-trimethylazanium
CID 87586967
3-(Prop-2-enoylamino)-2-(trimethylazaniumyl)pentanoate
CID 87587832
[1-Carboxy-2-(prop-2-enoylamino)butyl]-trimethylazanium
CID 87587833
(4-Amino-4-carboxybutyl)-dimethyl-prop-2-enoylazanium
CID 87930051
2-Amino-2-ethyl-3-(prop-2-enoylamino)pentanoic acid
CID 175050299
2-(Dimethylamino)-3-(prop-2-enylamino)pentanoic acid
CID 175069264

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium?
The IUPAC name of (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium (CID 21262198) is (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium.
What is the SMILES notation for (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium?
The canonical SMILES for (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium is C=CC(=O)[N+](C)(C)C(CC)C(N)C(=O)O.
What is the InChIKey of (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium?
The InChIKey is FUUXBLPHDPSMHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O3/c1-5-7(9(11)10(14)15)12(3,4)8(13)6-2/h6-7,9H,2,5,11H2,1,3-4H3/p+1.
What are the key properties of (1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium?
(1-amino-1-carboxybutan-2-yl)-dimethyl-prop-2-enoylazanium has a molecular weight of 215.27 g/mol, XLogP of -0.03, 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-prop-2-enoylazanium is sourced from PubChem (CID 21262198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).