methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate

C12H19NO5 — CID 170988228

IUPACmethyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
SMILESCCCCOC(=O)[C@H](C)NC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H19NO5/c1-4-5-8-18-12(16)9(2)13-10(14)6-7-11(15)17-3/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)/b7-6+/t9-/m0/s1
InChIKeyRYMBFHIEJKCGFL-UCUJLANTSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds7

About methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 170988228) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
PubChem CID170988228
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
SMILESCCCCOC(=O)[C@H](C)NC(=O)/C=C/C(=O)OC
InChIInChI=1S/C12H19NO5/c1-4-5-8-18-12(16)9(2)13-10(14)6-7-11(15)17-3/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)/b7-6+/t9-/m0/s1
InChIKeyRYMBFHIEJKCGFL-UCUJLANTSA-N
XLogP0.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate (CID 170988228) is methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate is CCCCOC(=O)[C@H](C)NC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
The InChIKey is RYMBFHIEJKCGFL-UCUJLANTSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-5-8-18-12(16)9(2)13-10(14)6-7-11(15)17-3/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)/b7-6+/t9-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 170988228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).