4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal

C15H25N3O5 — CID 145262324

IUPAC4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal
SMILESC=CC(=O)NCCN(CCNC)C(=O)CCC(=O)O.C=CC=O
InChIInChI=1S/C12H21N3O4.C3H4O/c1-3-10(16)14-7-9-15(8-6-13-2)11(17)4-5-12(18)19;1-2-3-4/h3,13H,1,4-9H2,2H3,(H,14,16)(H,18,19);2-3H,1H2
InChIKeyTWOCOCGTFIIMCO-UHFFFAOYSA-N
MW327.38 g/mol
LogP-0.43
Rot. Bonds11

About 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal

4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal (PubChem CID 145262324) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal.

Molecular Properties

Compound Name4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal
PubChem CID145262324
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal
SMILESC=CC(=O)NCCN(CCNC)C(=O)CCC(=O)O.C=CC=O
InChIInChI=1S/C12H21N3O4.C3H4O/c1-3-10(16)14-7-9-15(8-6-13-2)11(17)4-5-12(18)19;1-2-3-4/h3,13H,1,4-9H2,2H3,(H,14,16)(H,18,19);2-3H,1H2
InChIKeyTWOCOCGTFIIMCO-UHFFFAOYSA-N
XLogP-0.43
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal?
The IUPAC name of 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal (CID 145262324) is 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal.
What is the SMILES notation for 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal?
The canonical SMILES for 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal is C=CC(=O)NCCN(CCNC)C(=O)CCC(=O)O.C=CC=O.
What is the InChIKey of 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal?
The InChIKey is TWOCOCGTFIIMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4.C3H4O/c1-3-10(16)14-7-9-15(8-6-13-2)11(17)4-5-12(18)19;1-2-3-4/h3,13H,1,4-9H2,2H3,(H,14,16)(H,18,19);2-3H,1H2.
What are the key properties of 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal?
4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal has a molecular weight of 327.38 g/mol, XLogP of -0.43, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethyl-[2-(prop-2-enoylamino)ethyl]amino]-4-oxobutanoic acid;prop-2-enal is sourced from PubChem (CID 145262324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).