methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate

C10H17N3O4 — CID 123279171

IUPACmethyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NCCNC(=O)C(C)N
InChIInChI=1S/C10H17N3O4/c1-7(11)10(16)13-6-5-12-8(14)3-4-9(15)17-2/h3-4,7H,5-6,11H2,1-2H3,(H,12,14)(H,13,16)
InChIKeyULNNPRKXOMWZPR-UHFFFAOYSA-N
MW243.26 g/mol
LogP-1.70
Rot. Bonds6

About methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate

methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate (PubChem CID 123279171) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate
PubChem CID123279171
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Namemethyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NCCNC(=O)C(C)N
InChIInChI=1S/C10H17N3O4/c1-7(11)10(16)13-6-5-12-8(14)3-4-9(15)17-2/h3-4,7H,5-6,11H2,1-2H3,(H,12,14)(H,13,16)
InChIKeyULNNPRKXOMWZPR-UHFFFAOYSA-N
XLogP-1.70
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate (CID 123279171) is methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)NCCNC(=O)C(C)N.
What is the InChIKey of methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate?
The InChIKey is ULNNPRKXOMWZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-7(11)10(16)13-6-5-12-8(14)3-4-9(15)17-2/h3-4,7H,5-6,11H2,1-2H3,(H,12,14)(H,13,16).
What are the key properties of methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate?
methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate has a molecular weight of 243.26 g/mol, XLogP of -1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-aminopropanoylamino)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 123279171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).