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

C8H13N3O4 — CID 71664335

IUPACmethyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(N)=O
InChIInChI=1S/C8H13N3O4/c1-15-7(13)3-2-6(12)11-4-5(9)8(10)14/h2-3,5H,4,9H2,1H3,(H2,10,14)(H,11,12)/b3-2+/t5-/m0/s1
InChIKeyMHTMKUIJXROFAD-HRJJCQLASA-N
MW215.21 g/mol
LogP-2.36
Rot. Bonds5

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

methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 71664335) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID71664335
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Namemethyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NC[C@H](N)C(N)=O
InChIInChI=1S/C8H13N3O4/c1-15-7(13)3-2-6(12)11-4-5(9)8(10)14/h2-3,5H,4,9H2,1H3,(H2,10,14)(H,11,12)/b3-2+/t5-/m0/s1
InChIKeyMHTMKUIJXROFAD-HRJJCQLASA-N
XLogP-2.36
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-2.36
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)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 71664335) is methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NC[C@H](N)C(N)=O.
What is the InChIKey of methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is MHTMKUIJXROFAD-HRJJCQLASA-N. The full InChI is InChI=1S/C8H13N3O4/c1-15-7(13)3-2-6(12)11-4-5(9)8(10)14/h2-3,5H,4,9H2,1H3,(H2,10,14)(H,11,12)/b3-2+/t5-/m0/s1.
What are the key properties of methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[(2S)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 215.21 g/mol, XLogP of -2.36, 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)-2,3-diamino-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 71664335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).