[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate

C15H27NO7 — CID 58035456

IUPAC[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
SMILESC=C(CNC(=O)CCC(=O)OCC(OC)OC(CC)CO)OC
InChIInChI=1S/C15H27NO7/c1-5-12(9-17)23-15(21-4)10-22-14(19)7-6-13(18)16-8-11(2)20-3/h12,15,17H,2,5-10H2,1,3-4H3,(H,16,18)
InChIKeyXPSBSNSOXFKEMY-UHFFFAOYSA-N
MW333.38 g/mol
LogP0.35
Rot. Bonds13

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate (PubChem CID 58035456) has the molecular formula C15H27NO7 and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
PubChem CID58035456
Molecular FormulaC15H27NO7
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
SMILESC=C(CNC(=O)CCC(=O)OCC(OC)OC(CC)CO)OC
InChIInChI=1S/C15H27NO7/c1-5-12(9-17)23-15(21-4)10-22-14(19)7-6-13(18)16-8-11(2)20-3/h12,15,17H,2,5-10H2,1,3-4H3,(H,16,18)
InChIKeyXPSBSNSOXFKEMY-UHFFFAOYSA-N
XLogP0.35
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
CID 58176005
5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
4-[2-[2-hydroxy-1-[2-[2-hydroxy-1-[3-hydroxy-2-(2-hydroxy-1-methoxyethoxy)propoxy]ethoxy]-3-[4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoyl]oxypropoxy]ethoxy]butoxy]-4-oxobutanoic acid
CID 59456660
4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
CID 59456681
(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate
CID 122451535
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide
CID 159709559
2-(2-ethoxy-1-methoxyethoxy)butan-1-ol
CID 118017313
[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
CID 126663469
3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane
CID 158417192
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
CID 89296084
3-[2-(2-hydroxy-1-methoxyethoxy)butoxycarbonylamino]propanoic acid
CID 122451526

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate?
The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate (CID 58035456) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate.
What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate?
The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate is C=C(CNC(=O)CCC(=O)OCC(OC)OC(CC)CO)OC.
What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate?
The InChIKey is XPSBSNSOXFKEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO7/c1-5-12(9-17)23-15(21-4)10-22-14(19)7-6-13(18)16-8-11(2)20-3/h12,15,17H,2,5-10H2,1,3-4H3,(H,16,18).
What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate?
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate has a molecular weight of 333.38 g/mol, XLogP of 0.35, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate is sourced from PubChem (CID 58035456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).