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

C₁₀H₁₈ClN₃O₄ — CID 118726793

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

Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (PubChem CID 118726793) has the molecular formula C₁₀H₁₈ClN₃O₄ and a molecular weight of 279.72 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.

Molecular Properties

• Compound Name: Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
• PubChem CID: 118726793
• Molecular Formula: C₁₀H₁₈ClN₃O₄
• Molecular Weight: 279.72 g/mol
• Exact Mass: 279.10
• IUPAC Name: methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride
• SMILES: COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C.Cl
• InChI: InChI=1S/C10H17N3O4.ClH/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3;/h4-5,7H,6,11H2,1-3H3,(H,12,14);1H/b5-4+;/t7-;/m0./s1
• InChIKey: KMDRGRYEUUZEHX-NPNPHVFISA-N
• XLogP: -1.33
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.72
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	2
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-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?

The IUPAC name of Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride (CID 118726793) is methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride.

What is the SMILES notation for Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?

The canonical SMILES for Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is COC(=O)/C=C/C(=O)NC[C@H](N)C(=O)N(C)C.Cl.

What is the InChIKey of Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?

The InChIKey is KMDRGRYEUUZEHX-NPNPHVFISA-N. The full InChI is InChI=1S/C10H17N3O4.ClH/c1-13(2)10(16)7(11)6-12-8(14)4-5-9(15)17-3;/h4-5,7H,6,11H2,1-3H3,(H,12,14);1H/b5-4+;/t7-;/m0./s1.

What are the key properties of Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride?

Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride has a molecular weight of 279.72 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (E)-4-[[(2S)-2-amino-3-(dimethylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate;hydrochloride is sourced from PubChem (CID 118726793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118726793 — identifiers, structure, computed properties (public domain)

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