2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid

C10H17NO3 — CID 91567351

IUPAC2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid
SMILESC=C(C)C(=O)N(C)CC(CC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-8(10(13)14)6-11(4)9(12)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,13,14)
InChIKeyJDTGBSCRXKLDKW-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.13
Rot. Bonds5

About 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid

2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid (PubChem CID 91567351) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid
PubChem CID91567351
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid
SMILESC=C(C)C(=O)N(C)CC(CC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-5-8(10(13)14)6-11(4)9(12)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,13,14)
InChIKeyJDTGBSCRXKLDKW-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
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(2-methylprop-2-enoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid (CID 91567351) is 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid is C=C(C)C(=O)N(C)CC(CC)C(=O)O.
What is the InChIKey of 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid?
The InChIKey is JDTGBSCRXKLDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-8(10(13)14)6-11(4)9(12)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,13,14).
What are the key properties of 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid?
2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylprop-2-enoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 91567351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).