2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid

C11H21NO3 — CID 103264267

IUPAC2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
SMILESCCC(=CCNCC(O)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-4-9(11(14)15)5-6-12-7-10(13)8(2)3/h5,8,10,12-13H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyXSQLRACFEBFYCI-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.01
Rot. Bonds7

About 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid

2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid (PubChem CID 103264267) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
PubChem CID103264267
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
SMILESCCC(=CCNCC(O)C(C)C)C(=O)O
InChIInChI=1S/C11H21NO3/c1-4-9(11(14)15)5-6-12-7-10(13)8(2)3/h5,8,10,12-13H,4,6-7H2,1-3H3,(H,14,15)
InChIKeyXSQLRACFEBFYCI-UHFFFAOYSA-N
XLogP1.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.01
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'}

Analyze 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
CID 103256167
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
CID 106115815
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
CID 103262485
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
(Z)-2-ethyl-4-[(4-hydroxyphenyl)methylamino]but-2-enoic acid
CID 103268488
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103240089
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid (CID 103264267) is 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid is CCC(=CCNCC(O)C(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid?
The InChIKey is XSQLRACFEBFYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-9(11(14)15)5-6-12-7-10(13)8(2)3/h5,8,10,12-13H,4,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid?
2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid is sourced from PubChem (CID 103264267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).