(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid

C11H21NO3 — CID 106351023

IUPAC(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid
SMILESCC(C)(C)C(CCO)NC/C=C/C(=O)O
InChIInChI=1S/C11H21NO3/c1-11(2,3)9(6-8-13)12-7-4-5-10(14)15/h4-5,9,12-13H,6-8H2,1-3H3,(H,14,15)/b5-4+
InChIKeyZXJXVBMTZHUSDQ-SNAWJCMRSA-N
MW215.29 g/mol
LogP1.01
Rot. Bonds6

About (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid

(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid (PubChem CID 106351023) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid
PubChem CID106351023
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid
SMILESCC(C)(C)C(CCO)NC/C=C/C(=O)O
InChIInChI=1S/C11H21NO3/c1-11(2,3)9(6-8-13)12-7-4-5-10(14)15/h4-5,9,12-13H,6-8H2,1-3H3,(H,14,15)/b5-4+
InChIKeyZXJXVBMTZHUSDQ-SNAWJCMRSA-N
XLogP1.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid with MolForge

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Related Compounds

(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-(2,4,4-trimethylpentan-2-ylamino)but-2-enoic acid
CID 103246914
(E)-4-[3-(hydroxymethyl)pentan-3-ylamino]but-2-enoic acid
CID 103249081
(E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid
CID 103253076
(E)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103256507
(E)-4-[(2-ethyl-4-hydroxybutyl)amino]but-2-enoic acid
CID 103258997
(Z)-4-(5-hydroxypentan-2-ylamino)-2-methylbut-2-enoic acid
CID 103259034
(E)-4-(5-hydroxypentan-2-ylamino)but-2-enoic acid
CID 103259049
4-(5-Hydroxypentan-2-ylamino)-3-methylbut-2-enoic acid
CID 103259051
(E)-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]but-2-enoic acid
CID 103260316

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid (CID 106351023) is (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid is CC(C)(C)C(CCO)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid?
The InChIKey is ZXJXVBMTZHUSDQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2,3)9(6-8-13)12-7-4-5-10(14)15/h4-5,9,12-13H,6-8H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid?
(E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]but-2-enoic acid is sourced from PubChem (CID 106351023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).