methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate

C12H19NO5 — CID 123176870

IUPACmethyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)7-8-13-9(14)5-6-10(15)17-4/h5-6H,7-8H2,1-4H3,(H,13,14)
InChIKeyNOHKRUMEKVLVAY-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds5

About methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate

methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 123176870) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID123176870
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)7-8-13-9(14)5-6-10(15)17-4/h5-6H,7-8H2,1-4H3,(H,13,14)
InChIKeyNOHKRUMEKVLVAY-UHFFFAOYSA-N
XLogP0.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl (E)-4-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 88950844
tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
CID 79005634
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate
CID 175893267
2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid
CID 140741785
methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 44603263
methyl 4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-2-enoate
CID 173062524

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 123176870) is methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is NOHKRUMEKVLVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)7-8-13-9(14)5-6-10(15)17-4/h5-6H,7-8H2,1-4H3,(H,13,14).
What are the key properties of methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 123176870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).