(E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid

C10H19NO3 — CID 103258997

IUPAC(E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid
SMILESCCC(CCO)CNC/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-2-9(5-7-12)8-11-6-3-4-10(13)14/h3-4,9,11-12H,2,5-8H2,1H3,(H,13,14)/b4-3+
InChIKeyQAGNFNWISMDUTK-ONEGZZNKSA-N
MW201.27 g/mol
LogP0.63
Rot. Bonds8

About (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid

(E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid (PubChem CID 103258997) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid
PubChem CID103258997
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid
SMILESCCC(CCO)CNC/C=C/C(=O)O
InChIInChI=1S/C10H19NO3/c1-2-9(5-7-12)8-11-6-3-4-10(13)14/h3-4,9,11-12H,2,5-8H2,1H3,(H,13,14)/b4-3+
InChIKeyQAGNFNWISMDUTK-ONEGZZNKSA-N
XLogP0.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.63
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

4-[(4-Hydroxy-2-methylbutyl)amino]-4-oxobut-2-enoic acid
CID 77111469
N-(2-ethyl-4-hydroxybutyl)but-2-enamide
CID 80289545
4-[(2-Ethyl-4-hydroxybutyl)amino]-4-oxobut-2-enoic acid
CID 80302513
ethyl (E)-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoate
CID 80547599
ethyl (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoate
CID 80549681
(E)-4-(3-methylbutylamino)but-2-enoic acid
CID 103233283
(Z)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-methylbut-2-enoic acid
CID 103243022
(E)-4-[(1-hydroxy-4-methylpentan-2-yl)amino]but-2-enoic acid
CID 103243035
4-[(1-Hydroxy-4-methylpentan-2-yl)amino]-3-methylbut-2-enoic acid
CID 103243037
(E)-4-(3-methylpentan-2-ylamino)but-2-enoic acid
CID 103244056
(E)-4-(4-methoxybutylamino)but-2-enoic acid
CID 103244318
(E)-4-(2-methylbutylamino)but-2-enoic acid
CID 103249030

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid (CID 103258997) is (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid is CCC(CCO)CNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid?
The InChIKey is QAGNFNWISMDUTK-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19NO3/c1-2-9(5-7-12)8-11-6-3-4-10(13)14/h3-4,9,11-12H,2,5-8H2,1H3,(H,13,14)/b4-3+.
What are the key properties of (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid?
(E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid is sourced from PubChem (CID 103258997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).