2-methyl-3-(prop-2-enoylamino)propanoic acid

C7H11NO3 — CID 62675524

IUPAC2-methyl-3-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NCC(C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-6(9)8-4-5(2)7(10)11/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11)
InChIKeyFTQIHXSOVBEZCY-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.01
Rot. Bonds4

About 2-methyl-3-(prop-2-enoylamino)propanoic acid

2-methyl-3-(prop-2-enoylamino)propanoic acid (PubChem CID 62675524) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-methyl-3-(prop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(prop-2-enoylamino)propanoic acid
PubChem CID62675524
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-methyl-3-(prop-2-enoylamino)propanoic acid
SMILESC=CC(=O)NCC(C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-6(9)8-4-5(2)7(10)11/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11)
InChIKeyFTQIHXSOVBEZCY-UHFFFAOYSA-N
XLogP0.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-methyl-3-(prop-2-enoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(prop-2-enoylamino)propanoic acid (CID 62675524) is 2-methyl-3-(prop-2-enoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(prop-2-enoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(prop-2-enoylamino)propanoic acid is C=CC(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(prop-2-enoylamino)propanoic acid?
The InChIKey is FTQIHXSOVBEZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-6(9)8-4-5(2)7(10)11/h3,5H,1,4H2,2H3,(H,8,9)(H,10,11).
What are the key properties of 2-methyl-3-(prop-2-enoylamino)propanoic acid?
2-methyl-3-(prop-2-enoylamino)propanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(prop-2-enoylamino)propanoic acid is sourced from PubChem (CID 62675524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).