4-[butan-2-yl(methyl)amino]but-2-enoic acid

C9H17NO2 — CID 76941134

IUPAC4-[butan-2-yl(methyl)amino]but-2-enoic acid
SMILESCCC(C)N(C)CC=CC(=O)O
InChIInChI=1S/C9H17NO2/c1-4-8(2)10(3)7-5-6-9(11)12/h5-6,8H,4,7H2,1-3H3,(H,11,12)
InChIKeyIXZPRJCLTPDQKZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds5

About 4-[butan-2-yl(methyl)amino]but-2-enoic acid

4-[butan-2-yl(methyl)amino]but-2-enoic acid (PubChem CID 76941134) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]but-2-enoic acid
PubChem CID76941134
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-[butan-2-yl(methyl)amino]but-2-enoic acid
SMILESCCC(C)N(C)CC=CC(=O)O
InChIInChI=1S/C9H17NO2/c1-4-8(2)10(3)7-5-6-9(11)12/h5-6,8H,4,7H2,1-3H3,(H,11,12)
InChIKeyIXZPRJCLTPDQKZ-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
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 4-[butan-2-yl(methyl)amino]but-2-enoic acid?
The IUPAC name of 4-[butan-2-yl(methyl)amino]but-2-enoic acid (CID 76941134) is 4-[butan-2-yl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]but-2-enoic acid is CCC(C)N(C)CC=CC(=O)O.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]but-2-enoic acid?
The InChIKey is IXZPRJCLTPDQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-8(2)10(3)7-5-6-9(11)12/h5-6,8H,4,7H2,1-3H3,(H,11,12).
What are the key properties of 4-[butan-2-yl(methyl)amino]but-2-enoic acid?
4-[butan-2-yl(methyl)amino]but-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 76941134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).