methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate

C9H16N2O3 — CID 106097408

IUPACmethyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC(C)(C)CC(N)=O
InChIInChI=1S/C9H16N2O3/c1-9(2,6-7(10)12)11-5-4-8(13)14-3/h4-5,11H,6H2,1-3H3,(H2,10,12)/b5-4+
InChIKeyWQCFPLJGJUKWMN-SNAWJCMRSA-N
MW200.24 g/mol
LogP-0.08
Rot. Bonds5

About methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate

methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate (PubChem CID 106097408) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate
PubChem CID106097408
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate
SMILESCOC(=O)/C=C/NC(C)(C)CC(N)=O
InChIInChI=1S/C9H16N2O3/c1-9(2,6-7(10)12)11-5-4-8(13)14-3/h4-5,11H,6H2,1-3H3,(H2,10,12)/b5-4+
InChIKeyWQCFPLJGJUKWMN-SNAWJCMRSA-N
XLogP-0.08
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate (CID 106097408) is methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate is COC(=O)/C=C/NC(C)(C)CC(N)=O.
What is the InChIKey of methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate?
The InChIKey is WQCFPLJGJUKWMN-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-9(2,6-7(10)12)11-5-4-8(13)14-3/h4-5,11H,6H2,1-3H3,(H2,10,12)/b5-4+.
What are the key properties of methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate?
methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate has a molecular weight of 200.24 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 106097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).