2-methyl-4-(2-methylprop-1-enylamino)butanoic acid

C9H17NO2 — CID 146531595

IUPAC2-methyl-4-(2-methylprop-1-enylamino)butanoic acid
SMILESCC(C)=CNCCC(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)6-10-5-4-8(3)9(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyXPLXGFBNWGSHPG-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.61
Rot. Bonds5

About 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid

2-methyl-4-(2-methylprop-1-enylamino)butanoic acid (PubChem CID 146531595) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylprop-1-enylamino)butanoic acid
PubChem CID146531595
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-methyl-4-(2-methylprop-1-enylamino)butanoic acid
SMILESCC(C)=CNCCC(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-7(2)6-10-5-4-8(3)9(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12)
InChIKeyXPLXGFBNWGSHPG-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid (CID 146531595) is 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid is CC(C)=CNCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid?
The InChIKey is XPLXGFBNWGSHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)6-10-5-4-8(3)9(11)12/h6,8,10H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid?
2-methyl-4-(2-methylprop-1-enylamino)butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylprop-1-enylamino)butanoic acid is sourced from PubChem (CID 146531595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).