(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid

C13H19NO7 — CID 87317559

IUPAC(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO7/c1-8(5-10(16)17)12(19)20-7-9(15)14-6-11(18)21-13(2,3)4/h5H,6-7H2,1-4H3,(H,14,15)(H,16,17)/b8-5+
InChIKeyPWVDSUHRYLRFPW-VMPITWQZSA-N
MW301.30 g/mol
LogP0.02
Rot. Bonds6

About (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid

(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid (PubChem CID 87317559) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid
PubChem CID87317559
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO7/c1-8(5-10(16)17)12(19)20-7-9(15)14-6-11(18)21-13(2,3)4/h5H,6-7H2,1-4H3,(H,14,15)(H,16,17)/b8-5+
InChIKeyPWVDSUHRYLRFPW-VMPITWQZSA-N
XLogP0.02
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-aminoacetyl)amino]acetate
CID 15403805
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
(E)-3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 67280846
3-methyl-4-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxobut-2-enoic acid
CID 67281785
tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
CID 11097680
(E)-4-[2-(2-hydroxyphenoxy)-2-oxoethoxy]-3-methyl-4-oxobut-2-enoic acid
CID 141075910
tert-butyl 2-(3-methoxypropanoylamino)acetate
CID 173312753
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoacetate
CID 91619483
bis[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 155284903
(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
CID 14527061
tert-butyl 2-(12-methoxydodecanoylamino)acetate
CID 15432302

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid (CID 87317559) is (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid is C/C(=C\C(=O)O)C(=O)OCC(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid?
The InChIKey is PWVDSUHRYLRFPW-VMPITWQZSA-N. The full InChI is InChI=1S/C13H19NO7/c1-8(5-10(16)17)12(19)20-7-9(15)14-6-11(18)21-13(2,3)4/h5H,6-7H2,1-4H3,(H,14,15)(H,16,17)/b8-5+.
What are the key properties of (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid?
(E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid has a molecular weight of 301.30 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-oxoethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 87317559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).