methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate

C11H21NO4 — CID 106162226

IUPACmethyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
SMILESCOCC(CCO)NC/C=C(/C)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-9(11(14)16-3)4-6-12-10(5-7-13)8-15-2/h4,10,12-13H,5-8H2,1-3H3/b9-4-
InChIKeyVJHBVWCCEIGYFX-WTKPLQERSA-N
MW231.29 g/mol
LogP0.09
Rot. Bonds8

About methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate

methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate (PubChem CID 106162226) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
PubChem CID106162226
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
SMILESCOCC(CCO)NC/C=C(/C)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-9(11(14)16-3)4-6-12-10(5-7-13)8-15-2/h4,10,12-13H,5-8H2,1-3H3/b9-4-
InChIKeyVJHBVWCCEIGYFX-WTKPLQERSA-N
XLogP0.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103268348
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
CID 103245112
3-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2,2-dimethylpropanoic acid
CID 106159803
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
4-methoxy-3-(3-methylbut-3-enylamino)butan-1-ol
CID 106159692
methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103251180

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate (CID 106162226) is methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate is COCC(CCO)NC/C=C(/C)C(=O)OC.
What is the InChIKey of methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate?
The InChIKey is VJHBVWCCEIGYFX-WTKPLQERSA-N. The full InChI is InChI=1S/C11H21NO4/c1-9(11(14)16-3)4-6-12-10(5-7-13)8-15-2/h4,10,12-13H,5-8H2,1-3H3/b9-4-.
What are the key properties of methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate?
methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate has a molecular weight of 231.29 g/mol, XLogP of 0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 106162226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).