[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)

C22H39N3O8 — CID 144766711

IUPAC[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
SMILESCC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)OCC1CCC(N(C)/C=C\C(N)=N\C=O)O1
InChIInChI=1S/C14H23N3O4.2C4H8O2/c1-10(2)14(19)20-8-11-4-5-13(21-11)17(3)7-6-12(15)16-9-18;2*1-3(2)4(5)6/h6-7,9-11,13H,4-5,8H2,1-3H3,(H2,15,16,18);2*3H,1-2H3,(H,5,6)/b7-6-;;
InChIKeyAJXQYYWRNWBVQF-AQTVDGORSA-N
MW473.57 g/mol
LogP2.10
Rot. Bonds9

About [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)

[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) (PubChem CID 144766711) has the molecular formula C22H39N3O8 and a molecular weight of 473.57 g/mol. Its IUPAC name is [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid).

Molecular Properties

Compound Name[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
PubChem CID144766711
Molecular FormulaC22H39N3O8
Molecular Weight473.57 g/mol
Exact Mass473.27
IUPAC Name[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
SMILESCC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)OCC1CCC(N(C)/C=C\C(N)=N\C=O)O1
InChIInChI=1S/C14H23N3O4.2C4H8O2/c1-10(2)14(19)20-8-11-4-5-13(21-11)17(3)7-6-12(15)16-9-18;2*1-3(2)4(5)6/h6-7,9-11,13H,4-5,8H2,1-3H3,(H2,15,16,18);2*3H,1-2H3,(H,5,6)/b7-6-;;
InChIKeyAJXQYYWRNWBVQF-AQTVDGORSA-N
XLogP2.10
TPSA168.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxycarbonyl)phosphanyl]oxymethyl 2,2-dimethylpropanoate
CID 144767241
(Z)-N'-ethenyl-3-[[5-[(hydroxy-methyl-methylidene-λ5-phosphanyl)oxymethyl]oxolan-2-yl]-methylamino]prop-2-enimidamide
CID 137398661
N-[(Z)-1-amino-3-[methyl-[5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]amino]prop-2-enylidene]formamide
CID 164882039
ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
CID 164540235
2-methylpropanoic acid;oxiran-2-ylmethyl 2-methylpropanoate
CID 161434181
[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate
CID 172580563
[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 144869907
[(2S,5R)-5-[(Z)-7-amino-4-methyl-7-(methylcarbamoyloxyimino)-2-oxohept-5-en-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 174077007
(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal
CID 171628813
CID 144985276
CID 144985276
[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate
CID 174076598
chloromethane;ethane;[5-(ethenylamino)-4-methyloxolan-2-yl]methyl 2-methylpropanoate;2-methylpropanoic acid
CID 169252426

Frequently Asked Questions

What is the IUPAC name of [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
The IUPAC name of [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) (CID 144766711) is [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid).
What is the SMILES notation for [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
The canonical SMILES for [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) is CC(C)C(=O)O.CC(C)C(=O)O.CC(C)C(=O)OCC1CCC(N(C)/C=C\C(N)=N\C=O)O1.
What is the InChIKey of [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
The InChIKey is AJXQYYWRNWBVQF-AQTVDGORSA-N. The full InChI is InChI=1S/C14H23N3O4.2C4H8O2/c1-10(2)14(19)20-8-11-4-5-13(21-11)17(3)7-6-12(15)16-9-18;2*1-3(2)4(5)6/h6-7,9-11,13H,4-5,8H2,1-3H3,(H2,15,16,18);2*3H,1-2H3,(H,5,6)/b7-6-;;.
What are the key properties of [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)?
[5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) has a molecular weight of 473.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(Z)-3-amino-3-formyliminoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid) is sourced from PubChem (CID 144766711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).