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

C₉H₁₆ClN₃O₄ — CID 118726791

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 Name: Methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
• PubChem CID: 118726791
• Molecular Formula: C₉H₁₆ClN₃O₄
• Molecular Weight: 265.70 g/mol
• Exact Mass: 265.08
• IUPAC Name: methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
• SMILES: CNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC.Cl
• InChI: 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
• InChIKey: LIYYAGWORYKUDA-GNPWLAFSSA-N
• XLogP: -1.67
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.70
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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).

Sources

• PubChem CID 118726791 — identifiers, structure, computed properties (public domain)

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