(E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid

C9H17NO3 — CID 103253076

IUPAC(E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(C)(CO)NC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-9(2,7-11)10-6-4-5-8(12)13/h4-5,10-11H,3,6-7H2,1-2H3,(H,12,13)/b5-4+
InChIKeyXQXQTLZCSKYNEM-SNAWJCMRSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds6

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

(E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid (PubChem CID 103253076) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid
PubChem CID103253076
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid
SMILESCCC(C)(CO)NC/C=C/C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-9(2,7-11)10-6-4-5-8(12)13/h4-5,10-11H,3,6-7H2,1-2H3,(H,12,13)/b5-4+
InChIKeyXQXQTLZCSKYNEM-SNAWJCMRSA-N
XLogP0.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.38
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-2-methylbutan-2-yl)amino]but-2-enoic acid with MolForge

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Related Compounds

1-Propanol, 2-(dimethylamino)-2-methyl-, (2Z)-2-butenedioate (1:1)
CID 90474710
(1-Hydroxy-2-methylpropan-2-yl)-dimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 71439646
(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol
CID 11542908
(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid
CID 20549688
4-(1,4-Dihydroxybutan-2-ylamino)but-2-enoic acid
CID 53770996
(E)-but-2-enedioic acid;3-(butylamino)-3-ethylpentan-2-ol
CID 157844758
(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
CID 174814897
4-[(1-Hydroxy-3-methylbutan-2-yl)amino]-4-oxobut-2-enoic acid
CID 79253310
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-oxobut-2-enoic acid
CID 79254729
ethyl (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoate
CID 80547491
ethyl (E)-4-(1-hydroxybutan-2-ylamino)but-2-enoate
CID 80547670
ethyl (E)-4-[(1-hydroxy-2-methylpropan-2-yl)amino]but-2-enoate
CID 80547671

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid (CID 103253076) is (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid is CCC(C)(CO)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid?
The InChIKey is XQXQTLZCSKYNEM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-9(2,7-11)10-6-4-5-8(12)13/h4-5,10-11H,3,6-7H2,1-2H3,(H,12,13)/b5-4+.
What are the key properties of (E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid?
(E)-4-[(1-hydroxy-2-methylbutan-2-yl)amino]but-2-enoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.38, 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-2-methylbutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 103253076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).