3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid

C13H20N2O4 — CID 154959793

IUPAC3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
SMILESC=CC(=O)N1CC(C(=O)N(C)C(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H20N2O4/c1-5-10(16)15-6-9(7-15)12(17)14(4)11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,18,19)
InChIKeyVTBMNAKFOIQFAD-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.20
Rot. Bonds5

About 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid

3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid (PubChem CID 154959793) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
PubChem CID154959793
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
SMILESC=CC(=O)N1CC(C(=O)N(C)C(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H20N2O4/c1-5-10(16)15-6-9(7-15)12(17)14(4)11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,18,19)
InChIKeyVTBMNAKFOIQFAD-UHFFFAOYSA-N
XLogP0.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate
CID 175893109
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
CID 175380989
N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 167892342
(2S)-3-methyl-2-[methyl-(4-prop-2-enoyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl)amino]butanoic acid
CID 166115821
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110835687
(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
CID 170062815
1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one
CID 170360550
(2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid
CID 150176701

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid (CID 154959793) is 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid is C=CC(=O)N1CC(C(=O)N(C)C(C(=O)O)C(C)C)C1.
What is the InChIKey of 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid?
The InChIKey is VTBMNAKFOIQFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-10(16)15-6-9(7-15)12(17)14(4)11(8(2)3)13(18)19/h5,8-9,11H,1,6-7H2,2-4H3,(H,18,19).
What are the key properties of 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid?
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 154959793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).