4-(methylamino)butanoic acid;2-methylpent-2-enoic acid

C11H21NO4 — CID 173090742

IUPAC4-(methylamino)butanoic acid;2-methylpent-2-enoic acid
SMILESCCC=C(C)C(=O)O.CNCCCC(=O)O
InChIInChI=1S/C6H10O2.C5H11NO2/c1-3-4-5(2)6(7)8;1-6-4-2-3-5(7)8/h4H,3H2,1-2H3,(H,7,8);6H,2-4H2,1H3,(H,7,8)
InChIKeyJDFZUHUJXFJHSI-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.50
Rot. Bonds6

About 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid

4-(methylamino)butanoic acid;2-methylpent-2-enoic acid (PubChem CID 173090742) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4-(methylamino)butanoic acid;2-methylpent-2-enoic acid
PubChem CID173090742
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name4-(methylamino)butanoic acid;2-methylpent-2-enoic acid
SMILESCCC=C(C)C(=O)O.CNCCCC(=O)O
InChIInChI=1S/C6H10O2.C5H11NO2/c1-3-4-5(2)6(7)8;1-6-4-2-3-5(7)8/h4H,3H2,1-2H3,(H,7,8);6H,2-4H2,1H3,(H,7,8)
InChIKeyJDFZUHUJXFJHSI-UHFFFAOYSA-N
XLogP1.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
dilithium;hydride;4-(methylamino)butanoic acid
CID 173352430
CID 158703292
CID 158703292
disodium;hydride;4-(methylamino)butanoic acid;sulfane
CID 175037506
5-(methylamino)pentanoic acid
CID 91583432
6-(methylamino)hexanoic acid
CID 4989372
ethane;5-(methylamino)pentanoic acid
CID 178043439
4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
CID 168831569
methanediimine;bis(2-methylpent-2-enoic acid)
CID 173345731
(E)-2-methylnon-2-enedioic acid
CID 87072449
hexanoic acid;N-methyltridecan-1-amine
CID 173175224
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid?
The IUPAC name of 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid (CID 173090742) is 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid.
What is the SMILES notation for 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid?
The canonical SMILES for 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid is CCC=C(C)C(=O)O.CNCCCC(=O)O.
What is the InChIKey of 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid?
The InChIKey is JDFZUHUJXFJHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C5H11NO2/c1-3-4-5(2)6(7)8;1-6-4-2-3-5(7)8/h4H,3H2,1-2H3,(H,7,8);6H,2-4H2,1H3,(H,7,8).
What are the key properties of 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid?
4-(methylamino)butanoic acid;2-methylpent-2-enoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butanoic acid;2-methylpent-2-enoic acid is sourced from PubChem (CID 173090742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).