(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate

C8H13NO4 — CID 87605994

IUPAC(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(N)=O
InChIInChI=1S/C8H13NO4/c1-5(2)8(12)13-4-6(10)3-7(9)11/h6,10H,1,3-4H2,2H3,(H2,9,11)
InChIKeyIVKOAWNOYDIVQI-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.66
Rot. Bonds5

About (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate

(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate (PubChem CID 87605994) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
PubChem CID87605994
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(N)=O
InChIInChI=1S/C8H13NO4/c1-5(2)8(12)13-4-6(10)3-7(9)11/h6,10H,1,3-4H2,2H3,(H2,9,11)
InChIKeyIVKOAWNOYDIVQI-UHFFFAOYSA-N
XLogP-0.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
[amino-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanylmethylidene]azanium
CID 20727766
(5-tert-butyl-2-hydroxy-7,7-dimethyl-4-oxooctyl) 2-methylprop-2-enoate
CID 89150629
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate?
The IUPAC name of (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate (CID 87605994) is (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(N)=O.
What is the InChIKey of (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate?
The InChIKey is IVKOAWNOYDIVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(2)8(12)13-4-6(10)3-7(9)11/h6,10H,1,3-4H2,2H3,(H2,9,11).
What are the key properties of (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate?
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate has a molecular weight of 187.19 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 87605994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).