methyl 2-(but-2-enoylamino)propanoate

C8H13NO3 — CID 60637870

IUPACmethyl 2-(but-2-enoylamino)propanoate
SMILESCC=CC(=O)NC(C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-5-7(10)9-6(2)8(11)12-3/h4-6H,1-3H3,(H,9,10)
InChIKeyQOVJATORDCKSBJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds3

About methyl 2-(but-2-enoylamino)propanoate

methyl 2-(but-2-enoylamino)propanoate (PubChem CID 60637870) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-(but-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(but-2-enoylamino)propanoate
PubChem CID60637870
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-(but-2-enoylamino)propanoate
SMILESCC=CC(=O)NC(C)C(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-5-7(10)9-6(2)8(11)12-3/h4-6H,1-3H3,(H,9,10)
InChIKeyQOVJATORDCKSBJ-UHFFFAOYSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
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

N-Tiglylglycine methyl ester
CID 5367753
Crotonylglycine, methyl ester
CID 6211680
Acrylylglycine, methyl ester
CID 6429410
Methyl N-(beta-methylcrotonyl)glycine
CID 521708
N,N'-bis[(s)-1-methoxycarbonylethyl]fumaric diamide
CID 102252315
N-fumaryl-L-alanine dimethyl ester
CID 146684052
N-acryloyl-l-alanine methyl ester
CID 11564512
methacryloyl-DL-alanine methyl ester
CID 21806553
n-Acryloyl-l-valine methyl ester
CID 43616606
Methyl 2-(prop-2-enoylamino)propanoate
CID 60780322
Methyl 2-acryloylaminobutanoate
CID 129752921
N-Acryloyl-L-alanine sodium salt
CID 129850261

Frequently Asked Questions

What is the IUPAC name of methyl 2-(but-2-enoylamino)propanoate?
The IUPAC name of methyl 2-(but-2-enoylamino)propanoate (CID 60637870) is methyl 2-(but-2-enoylamino)propanoate.
What is the SMILES notation for methyl 2-(but-2-enoylamino)propanoate?
The canonical SMILES for methyl 2-(but-2-enoylamino)propanoate is CC=CC(=O)NC(C)C(=O)OC.
What is the InChIKey of methyl 2-(but-2-enoylamino)propanoate?
The InChIKey is QOVJATORDCKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-5-7(10)9-6(2)8(11)12-3/h4-6H,1-3H3,(H,9,10).
What are the key properties of methyl 2-(but-2-enoylamino)propanoate?
methyl 2-(but-2-enoylamino)propanoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(but-2-enoylamino)propanoate is sourced from PubChem (CID 60637870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).