methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride

C11H17ClN2O6 — CID 127043293

IUPACmethyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OCC(C)=O.Cl
InChIInChI=1S/C11H16N2O6.ClH/c1-7(14)6-19-11(17)8(12)5-13-9(15)3-4-10(16)18-2;/h3-4,8H,5-6,12H2,1-2H3,(H,13,15);1H/b4-3+;/t8-;/m0./s1
InChIKeySDVDIFMIDRYOEP-AFZNHVCDSA-N
MW308.72 g/mol
LogP-1.29
Rot. Bonds7

About methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride

methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride (PubChem CID 127043293) has the molecular formula C11H17ClN2O6 and a molecular weight of 308.72 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
PubChem CID127043293
Molecular FormulaC11H17ClN2O6
Molecular Weight308.72 g/mol
Exact Mass308.08
IUPAC Namemethyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OCC(C)=O.Cl
InChIInChI=1S/C11H16N2O6.ClH/c1-7(14)6-19-11(17)8(12)5-13-9(15)3-4-10(16)18-2;/h3-4,8H,5-6,12H2,1-2H3,(H,13,15);1H/b4-3+;/t8-;/m0./s1
InChIKeySDVDIFMIDRYOEP-AFZNHVCDSA-N
XLogP-1.29
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride (CID 127043293) is methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride is COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OCC(C)=O.Cl.
What is the InChIKey of methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
The InChIKey is SDVDIFMIDRYOEP-AFZNHVCDSA-N. The full InChI is InChI=1S/C11H16N2O6.ClH/c1-7(14)6-19-11(17)8(12)5-13-9(15)3-4-10(16)18-2;/h3-4,8H,5-6,12H2,1-2H3,(H,13,15);1H/b4-3+;/t8-;/m0./s1.
What are the key properties of methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride has a molecular weight of 308.72 g/mol, XLogP of -1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(2-oxopropoxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride is sourced from PubChem (CID 127043293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).