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

C9H15N3O4 — CID 118726792

IUPACmethyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C9H15N3O4/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)/b4-3+/t6-/m0/s1
InChIKeyWGNRQZYUEROIIX-YUDCMIJISA-N
MW229.24 g/mol
LogP-2.09
Rot. Bonds5

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

methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 118726792) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID118726792
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Namemethyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C9H15N3O4/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)/b4-3+/t6-/m0/s1
InChIKeyWGNRQZYUEROIIX-YUDCMIJISA-N
XLogP-2.09
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-2.09
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?
The IUPAC name of methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 118726792) is methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate is CNC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is WGNRQZYUEROIIX-YUDCMIJISA-N. The full InChI is InChI=1S/C9H15N3O4/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)/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?
methyl (E)-4-[[(2S)-2-amino-3-(methylamino)-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 229.24 g/mol, XLogP of -2.09, 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 is sourced from PubChem (CID 118726792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).