[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate

C15H28NO7P — CID 58176005

IUPAC[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
SMILES[3H]PCOC(=C)CNC(=O)CCC(=O)OCC(OC)OC(CC)CO
InChIInChI=1S/C15H28NO7P/c1-4-12(8-17)23-15(20-3)9-21-14(19)6-5-13(18)16-7-11(2)22-10-24/h12,15,17H,2,4-10,24H2,1,3H3,(H,16,18)/i24T
InChIKeyQVVMDJKOGORKTD-WSJDRZBNSA-N
MW367.37 g/mol
LogP0.55
Rot. Bonds15

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate (PubChem CID 58176005) has the molecular formula C15H28NO7P and a molecular weight of 367.37 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate.

Molecular Properties

Compound Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
PubChem CID58176005
Molecular FormulaC15H28NO7P
Molecular Weight367.37 g/mol
Exact Mass367.17
IUPAC Name[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
SMILES[3H]PCOC(=C)CNC(=O)CCC(=O)OCC(OC)OC(CC)CO
InChIInChI=1S/C15H28NO7P/c1-4-12(8-17)23-15(20-3)9-21-14(19)6-5-13(18)16-7-11(2)22-10-24/h12,15,17H,2,4-10,24H2,1,3H3,(H,16,18)/i24T
InChIKeyQVVMDJKOGORKTD-WSJDRZBNSA-N
XLogP0.55
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 50.55
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
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
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
2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one
CID 118014263
2-(2-ethoxy-1-methoxyethoxy)butan-1-ol
CID 118017313
[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
CID 126663469
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
CID 89296084
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

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate?
The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate (CID 58176005) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate.
What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate?
The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate is [3H]PCOC(=C)CNC(=O)CCC(=O)OCC(OC)OC(CC)CO.
What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate?
The InChIKey is QVVMDJKOGORKTD-WSJDRZBNSA-N. The full InChI is InChI=1S/C15H28NO7P/c1-4-12(8-17)23-15(20-3)9-21-14(19)6-5-13(18)16-7-11(2)22-10-24/h12,15,17H,2,4-10,24H2,1,3H3,(H,16,18)/i24T.
What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate?
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate has a molecular weight of 367.37 g/mol, XLogP of 0.55, 15 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-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate is sourced from PubChem (CID 58176005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).