[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane

C17H33N3O7 — CID 156804024

IUPAC[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane
SMILESCCC.CNC(=O)/C(=C\N(C=O)C1CCC(COC(=O)CN)O1)CO.CO
InChIInChI=1S/C13H21N3O6.C3H8.CH4O/c1-15-13(20)9(6-17)5-16(8-18)11-3-2-10(22-11)7-21-12(19)4-14;1-3-2;1-2/h5,8,10-11,17H,2-4,6-7,14H2,1H3,(H,15,20);3H2,1-2H3;2H,1H3/b9-5-;;
InChIKeyYPUVGWFQTDTISG-XDYVNXDCSA-N
MW391.47 g/mol
LogP-0.90
Rot. Bonds8

About [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane

[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane (PubChem CID 156804024) has the molecular formula C17H33N3O7 and a molecular weight of 391.47 g/mol. Its IUPAC name is [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane.

Molecular Properties

Compound Name[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane
PubChem CID156804024
Molecular FormulaC17H33N3O7
Molecular Weight391.47 g/mol
Exact Mass391.23
IUPAC Name[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane
SMILESCCC.CNC(=O)/C(=C\N(C=O)C1CCC(COC(=O)CN)O1)CO.CO
InChIInChI=1S/C13H21N3O6.C3H8.CH4O/c1-15-13(20)9(6-17)5-16(8-18)11-3-2-10(22-11)7-21-12(19)4-14;1-3-2;1-2/h5,8,10-11,17H,2-4,6-7,14H2,1H3,(H,15,20);3H2,1-2H3;2H,1H3/b9-5-;;
InChIKeyYPUVGWFQTDTISG-XDYVNXDCSA-N
XLogP-0.90
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-[formyl-[(Z)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 4-aminobutanoate
CID 177044439
(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-2-(methoxymethyl)-N-methylprop-2-enamide
CID 142117800
methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate
CID 146429654
methanol;[5-(2-methylprop-1-enylamino)oxolan-2-yl]methyl 2-aminoacetate;propane
CID 156804048
[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528800
(Z)-2-formyl-3-[formyl-[5-(trihydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide
CID 153342466
CID 156803900
CID 156803900
ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
CID 164540235
[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
[5-(methoxymethyl)oxolan-2-yl]methyl 3-oxobutanoate
CID 170416752
(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide
CID 178018389
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523

Frequently Asked Questions

What is the IUPAC name of [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane?
The IUPAC name of [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane (CID 156804024) is [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane.
What is the SMILES notation for [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane?
The canonical SMILES for [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane is CCC.CNC(=O)/C(=C\N(C=O)C1CCC(COC(=O)CN)O1)CO.CO.
What is the InChIKey of [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane?
The InChIKey is YPUVGWFQTDTISG-XDYVNXDCSA-N. The full InChI is InChI=1S/C13H21N3O6.C3H8.CH4O/c1-15-13(20)9(6-17)5-16(8-18)11-3-2-10(22-11)7-21-12(19)4-14;1-3-2;1-2/h5,8,10-11,17H,2-4,6-7,14H2,1H3,(H,15,20);3H2,1-2H3;2H,1H3/b9-5-;;.
What are the key properties of [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane?
[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane has a molecular weight of 391.47 g/mol, XLogP of -0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane is sourced from PubChem (CID 156804024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).