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

C11H21NO3 — CID 103256167

IUPAC2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
SMILESCCC(=CCNCC(C)CCO)C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-10(11(14)15)4-6-12-8-9(2)5-7-13/h4,9,12-13H,3,5-8H2,1-2H3,(H,14,15)
InChIKeyRQSITOOUGCMNBJ-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.02
Rot. Bonds8

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

2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid (PubChem CID 103256167) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
PubChem CID103256167
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid
SMILESCCC(=CCNCC(C)CCO)C(=O)O
InChIInChI=1S/C11H21NO3/c1-3-10(11(14)15)4-6-12-8-9(2)5-7-13/h4,9,12-13H,3,5-8H2,1-2H3,(H,14,15)
InChIKeyRQSITOOUGCMNBJ-UHFFFAOYSA-N
XLogP1.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.02
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

(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
CID 106115815
2-ethyl-4-[(2-hydroxy-3-methylbutyl)amino]but-2-enoic acid
CID 103264267
(Z)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
CID 103262485
2-hydroxy-3-[(4-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
CID 104644680
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
3-methyl-4-(2-methylpentylamino)butan-1-ol
CID 66092685
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
CID 103248445
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylbut-2-enoic acid
CID 103261490
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid (CID 103256167) is 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid is CCC(=CCNCC(C)CCO)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid?
The InChIKey is RQSITOOUGCMNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-10(11(14)15)4-6-12-8-9(2)5-7-13/h4,9,12-13H,3,5-8H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid?
2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-hydroxy-2-methylbutyl)amino]but-2-enoic acid is sourced from PubChem (CID 103256167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).