2-[(prop-2-enoylamino)methyl]butanoic acid

C8H13NO3 — CID 19706109

IUPAC2-[(prop-2-enoylamino)methyl]butanoic acid
SMILESC=CC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-6(8(11)12)5-9-7(10)4-2/h4,6H,2-3,5H2,1H3,(H,9,10)(H,11,12)
InChIKeyBNZKJJKMNCBHIQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds5

About 2-[(prop-2-enoylamino)methyl]butanoic acid

2-[(prop-2-enoylamino)methyl]butanoic acid (PubChem CID 19706109) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[(prop-2-enoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(prop-2-enoylamino)methyl]butanoic acid
PubChem CID19706109
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-[(prop-2-enoylamino)methyl]butanoic acid
SMILESC=CC(=O)NCC(CC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-6(8(11)12)5-9-7(10)4-2/h4,6H,2-3,5H2,1H3,(H,9,10)(H,11,12)
InChIKeyBNZKJJKMNCBHIQ-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.40
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-[(prop-2-enoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(prop-2-enoylamino)methyl]butanoic acid (CID 19706109) is 2-[(prop-2-enoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(prop-2-enoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(prop-2-enoylamino)methyl]butanoic acid is C=CC(=O)NCC(CC)C(=O)O.
What is the InChIKey of 2-[(prop-2-enoylamino)methyl]butanoic acid?
The InChIKey is BNZKJJKMNCBHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-6(8(11)12)5-9-7(10)4-2/h4,6H,2-3,5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(prop-2-enoylamino)methyl]butanoic acid?
2-[(prop-2-enoylamino)methyl]butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-enoylamino)methyl]butanoic acid is sourced from PubChem (CID 19706109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).