4-(3-methylbut-2-enylamino)butanoic acid

C9H17NO2 — CID 24699754

IUPAC4-(3-methylbut-2-enylamino)butanoic acid
SMILESCC(C)=CCNCCCC(=O)O
InChIInChI=1S/C9H17NO2/c1-8(2)5-7-10-6-3-4-9(11)12/h5,10H,3-4,6-7H2,1-2H3,(H,11,12)
InChIKeyHERHYNHKYMAHBT-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.41
Rot. Bonds6

About 4-(3-methylbut-2-enylamino)butanoic acid

4-(3-methylbut-2-enylamino)butanoic acid (PubChem CID 24699754) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(3-methylbut-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-methylbut-2-enylamino)butanoic acid
PubChem CID24699754
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-(3-methylbut-2-enylamino)butanoic acid
SMILESCC(C)=CCNCCCC(=O)O
InChIInChI=1S/C9H17NO2/c1-8(2)5-7-10-6-3-4-9(11)12/h5,10H,3-4,6-7H2,1-2H3,(H,11,12)
InChIKeyHERHYNHKYMAHBT-UHFFFAOYSA-N
XLogP1.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Prop-2-enylamino)butanoic acid
CID 24689720
2-Amino-4-(2-methylprop-2-enylamino)butanoic acid
CID 58112307
2-Methyl-4-(prop-2-enylamino)butanoic acid
CID 88813553
4-(4-Methylpent-4-enylamino)butanoic acid
CID 118586409
4-[[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]amino]butanoic acid
CID 122683379
2-Methyl-4-(2-methylprop-1-enylamino)butanoic acid
CID 146531595
4-(Ethylamino)butanoic acid;2-methylprop-2-enoic acid
CID 158108095
Azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride
CID 173020115
Azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride
CID 175371900
4-[[(E)-but-2-enyl]amino]butanoic acid
CID 24694538
4-(2-Methylprop-2-enylamino)butanoic acid
CID 24700191
4-[[(E)-but-2-enyl]azaniumyl]butanoate
CID 28181135

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enylamino)butanoic acid?
The IUPAC name of 4-(3-methylbut-2-enylamino)butanoic acid (CID 24699754) is 4-(3-methylbut-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(3-methylbut-2-enylamino)butanoic acid?
The canonical SMILES for 4-(3-methylbut-2-enylamino)butanoic acid is CC(C)=CCNCCCC(=O)O.
What is the InChIKey of 4-(3-methylbut-2-enylamino)butanoic acid?
The InChIKey is HERHYNHKYMAHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)5-7-10-6-3-4-9(11)12/h5,10H,3-4,6-7H2,1-2H3,(H,11,12).
What are the key properties of 4-(3-methylbut-2-enylamino)butanoic acid?
4-(3-methylbut-2-enylamino)butanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enylamino)butanoic acid is sourced from PubChem (CID 24699754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).