[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium

C15H26N3O3+ — CID 165407592

IUPAC[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium
SMILESC=CC(=O)N1CC[C@H](C(=O)[N+](C)(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C15H25N3O3/c1-6-12(19)17-8-7-11(9-17)15(21)18(4,5)13(10(2)3)14(16)20/h6,10-11,13H,1,7-9H2,2-5H3,(H-,16,20)/p+1/t11-,13-/m0/s1
InChIKeyHJEAAYGPDCGOAF-AAEUAGOBSA-O
MW296.39 g/mol
LogP0.13
Rot. Bonds5

About [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium

[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium (PubChem CID 165407592) has the molecular formula C15H26N3O3+ and a molecular weight of 296.39 g/mol. Its IUPAC name is [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium.

Molecular Properties

Compound Name[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium
PubChem CID165407592
Molecular FormulaC15H26N3O3+
Molecular Weight296.39 g/mol
Exact Mass296.20
IUPAC Name[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium
SMILESC=CC(=O)N1CC[C@H](C(=O)[N+](C)(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C15H25N3O3/c1-6-12(19)17-8-7-11(9-17)15(21)18(4,5)13(10(2)3)14(16)20/h6,10-11,13H,1,7-9H2,2-5H3,(H-,16,20)/p+1/t11-,13-/m0/s1
InChIKeyHJEAAYGPDCGOAF-AAEUAGOBSA-O
XLogP0.13
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.13
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium?
The IUPAC name of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium (CID 165407592) is [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium.
What is the SMILES notation for [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium?
The canonical SMILES for [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium is C=CC(=O)N1CC[C@H](C(=O)[N+](C)(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium?
The InChIKey is HJEAAYGPDCGOAF-AAEUAGOBSA-O. The full InChI is InChI=1S/C15H25N3O3/c1-6-12(19)17-8-7-11(9-17)15(21)18(4,5)13(10(2)3)14(16)20/h6,10-11,13H,1,7-9H2,2-5H3,(H-,16,20)/p+1/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium?
[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium has a molecular weight of 296.39 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-dimethyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azanium is sourced from PubChem (CID 165407592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).