methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate

C17H28N2O5 — CID 146429654

IUPACmethyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate
SMILESCNC(=O)/C(=C\N(C=O)C1CCC(C(C)C(C)C)O1)CC(=O)OC
InChIInChI=1S/C17H28N2O5/c1-11(2)12(3)14-6-7-15(24-14)19(10-20)9-13(17(22)18-4)8-16(21)23-5/h9-12,14-15H,6-8H2,1-5H3,(H,18,22)/b13-9-
InChIKeyJMZIKVFNWSKPBQ-LCYFTJDESA-N
MW340.42 g/mol
LogP1.43
Rot. Bonds8

About methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate

methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate (PubChem CID 146429654) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate
PubChem CID146429654
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namemethyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate
SMILESCNC(=O)/C(=C\N(C=O)C1CCC(C(C)C(C)C)O1)CC(=O)OC
InChIInChI=1S/C17H28N2O5/c1-11(2)12(3)14-6-7-15(24-14)19(10-20)9-13(17(22)18-4)8-16(21)23-5/h9-12,14-15H,6-8H2,1-5H3,(H,18,22)/b13-9-
InChIKeyJMZIKVFNWSKPBQ-LCYFTJDESA-N
XLogP1.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate with MolForge

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Related Compounds

(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-2-(methoxymethyl)-N-methylprop-2-enamide
CID 142117800
[5-[formyl-[(Z)-2-(hydroxymethyl)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-aminoacetate;methanol;propane
CID 156804024
[5-[formyl-[(Z)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 4-aminobutanoate
CID 177044439
(Z)-2-formyl-3-[formyl-[5-(trihydroxymethyl)oxolan-2-yl]amino]-N-methylprop-2-enamide
CID 153342466
methyl 2-[(2S,5R)-5-[(Z,1S)-10-(dimethylamino)-1-hydroxydec-4-enyl]oxolan-2-yl]acetate
CID 10860788
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 3-[methyl(propan-2-yl)amino]-3-oxopropanoate
CID 115174190
methyl 2-[2-(2,2-dimethoxyethyl)-3-hydroxycyclopentyl]acetate
CID 139644685
methyl 2-[(2-cyclohexylacetyl)-propan-2-ylamino]acetate
CID 54945823
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505
methyl 3,4-dimethylpentanoate
CID 554058

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate?
The IUPAC name of methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate (CID 146429654) is methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate?
The canonical SMILES for methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate is CNC(=O)/C(=C\N(C=O)C1CCC(C(C)C(C)C)O1)CC(=O)OC.
What is the InChIKey of methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate?
The InChIKey is JMZIKVFNWSKPBQ-LCYFTJDESA-N. The full InChI is InChI=1S/C17H28N2O5/c1-11(2)12(3)14-6-7-15(24-14)19(10-20)9-13(17(22)18-4)8-16(21)23-5/h9-12,14-15H,6-8H2,1-5H3,(H,18,22)/b13-9-.
What are the key properties of methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate?
methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate has a molecular weight of 340.42 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[formyl-[5-(3-methylbutan-2-yl)oxolan-2-yl]amino]-3-(methylcarbamoyl)but-3-enoate is sourced from PubChem (CID 146429654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).