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

C12H19ClN2O6 — CID 127043470

IUPACmethyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OC(C)C(C)=O.Cl
InChIInChI=1S/C12H18N2O6.ClH/c1-7(15)8(2)20-12(18)9(13)6-14-10(16)4-5-11(17)19-3;/h4-5,8-9H,6,13H2,1-3H3,(H,14,16);1H/b5-4+;/t8?,9-;/m0./s1
InChIKeyBMWPRCDPGRYFBB-HMMQJBDUSA-N
MW322.75 g/mol
LogP-0.90
Rot. Bonds7

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

methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride (PubChem CID 127043470) has the molecular formula C12H19ClN2O6 and a molecular weight of 322.75 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
PubChem CID127043470
Molecular FormulaC12H19ClN2O6
Molecular Weight322.75 g/mol
Exact Mass322.09
IUPAC Namemethyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OC(C)C(C)=O.Cl
InChIInChI=1S/C12H18N2O6.ClH/c1-7(15)8(2)20-12(18)9(13)6-14-10(16)4-5-11(17)19-3;/h4-5,8-9H,6,13H2,1-3H3,(H,14,16);1H/b5-4+;/t8?,9-;/m0./s1
InChIKeyBMWPRCDPGRYFBB-HMMQJBDUSA-N
XLogP-0.90
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 5-0.90
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-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride (CID 127043470) is methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride is COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)OC(C)C(C)=O.Cl.
What is the InChIKey of methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
The InChIKey is BMWPRCDPGRYFBB-HMMQJBDUSA-N. The full InChI is InChI=1S/C12H18N2O6.ClH/c1-7(15)8(2)20-12(18)9(13)6-14-10(16)4-5-11(17)19-3;/h4-5,8-9H,6,13H2,1-3H3,(H,14,16);1H/b5-4+;/t8?,9-;/m0./s1.
What are the key properties of methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride?
methyl (E)-4-[[(2S)-2-amino-3-oxo-3-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride has a molecular weight of 322.75 g/mol, XLogP of -0.90, 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-(3-oxobutan-2-yloxy)propyl]amino]-4-oxobut-2-enoate;hydrochloride is sourced from PubChem (CID 127043470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).