methyl (E)-2-aminobut-2-enoate

C5H9NO2 — CID 19894054

IUPACmethyl (E)-2-aminobut-2-enoate
SMILESC/C=C(/N)C(=O)OC
InChIInChI=1S/C5H9NO2/c1-3-4(6)5(7)8-2/h3H,6H2,1-2H3/b4-3+
InChIKeyVCDOXKMVZZSCQK-ONEGZZNKSA-N
MW115.13 g/mol
LogP0.02
Rot. Bonds1

About methyl (E)-2-aminobut-2-enoate

methyl (E)-2-aminobut-2-enoate (PubChem CID 19894054) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is methyl (E)-2-aminobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-aminobut-2-enoate
PubChem CID19894054
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namemethyl (E)-2-aminobut-2-enoate
SMILESC/C=C(/N)C(=O)OC
InChIInChI=1S/C5H9NO2/c1-3-4(6)5(7)8-2/h3H,6H2,1-2H3/b4-3+
InChIKeyVCDOXKMVZZSCQK-ONEGZZNKSA-N
XLogP0.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.02
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

3-amino-4-methoxy-4-oxobut-2-enoic acid
CID 149437355
methyl (Z)-2-amino-3-[amino(methyl)amino]prop-2-enoate
CID 167474146
methyl (Z)-2-amino-4-iminobut-2-enoate
CID 144672680
dimethyl oxalate
CID 11120
methyl 2-carbamoyloxybut-2-enoate
CID 173435391
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl oxalate;hydrochloride
CID 172754902
methyl (Z)-2-amino-3-[amino(2-aminoethyl)amino]prop-2-enoate
CID 90213735
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-aminobut-2-enoate?
The IUPAC name of methyl (E)-2-aminobut-2-enoate (CID 19894054) is methyl (E)-2-aminobut-2-enoate.
What is the SMILES notation for methyl (E)-2-aminobut-2-enoate?
The canonical SMILES for methyl (E)-2-aminobut-2-enoate is C/C=C(/N)C(=O)OC.
What is the InChIKey of methyl (E)-2-aminobut-2-enoate?
The InChIKey is VCDOXKMVZZSCQK-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H9NO2/c1-3-4(6)5(7)8-2/h3H,6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-2-aminobut-2-enoate?
methyl (E)-2-aminobut-2-enoate has a molecular weight of 115.13 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-aminobut-2-enoate is sourced from PubChem (CID 19894054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).