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

C9H13NO5 — CID 146684052

IUPACmethyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-6(9(13)15-3)10-7(11)4-5-8(12)14-2/h4-6H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1
InChIKeyAXLMQGRRCSKYDG-OVCGOVNKSA-N
MW215.20 g/mol
LogP-0.61
Rot. Bonds4

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

methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 146684052) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
PubChem CID146684052
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namemethyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-6(9(13)15-3)10-7(11)4-5-8(12)14-2/h4-6H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1
InChIKeyAXLMQGRRCSKYDG-OVCGOVNKSA-N
XLogP-0.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate (CID 146684052) is methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
The InChIKey is AXLMQGRRCSKYDG-OVCGOVNKSA-N. The full InChI is InChI=1S/C9H13NO5/c1-6(9(13)15-3)10-7(11)4-5-8(12)14-2/h4-6H,1-3H3,(H,10,11)/b5-4+/t6-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 215.20 g/mol, XLogP of -0.61, 4 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-methoxy-1-oxopropan-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 146684052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).