methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride

C9H16ClN3O4 — CID 118726791

IUPACmethyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC.Cl
InChIInChI=1S/C9H15N3O4.ClH/c1-11-9(15)6(10)5-12-7(13)3-4-8(14)16-2;/h3-4,6H,5,10H2,1-2H3,(H,11,15)(H,12,13);1H/b4-3+;/t6-;/m0./s1
InChIKeyLIYYAGWORYKUDA-GNPWLAFSSA-N
MW265.70 g/mol
LogP-1.67
Rot. Bonds5

About methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride

methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (PubChem CID 118726791) has the molecular formula C9H16ClN3O4 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
PubChem CID118726791
Molecular FormulaC9H16ClN3O4
Molecular Weight265.70 g/mol
Exact Mass265.08
IUPAC Namemethyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
SMILESCNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC.Cl
InChIInChI=1S/C9H15N3O4.ClH/c1-11-9(15)6(10)5-12-7(13)3-4-8(14)16-2;/h3-4,6H,5,10H2,1-2H3,(H,11,15)(H,12,13);1H/b4-3+;/t6-;/m0./s1
InChIKeyLIYYAGWORYKUDA-GNPWLAFSSA-N
XLogP-1.67
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
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)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (CID 118726791) is methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is CNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC.Cl.
What is the InChIKey of methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
The InChIKey is LIYYAGWORYKUDA-GNPWLAFSSA-N. The full InChI is InChI=1S/C9H15N3O4.ClH/c1-11-9(15)6(10)5-12-7(13)3-4-8(14)16-2;/h3-4,6H,5,10H2,1-2H3,(H,11,15)(H,12,13);1H/b4-3+;/t6-;/m0./s1.
What are the key properties of methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?
methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride has a molecular weight of 265.70 g/mol, XLogP of -1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is sourced from PubChem (CID 118726791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).