2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride

C13H18FN3O5 — CID 171818319

IUPAC2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride
SMILESCC(NC(=O)CCN(C)C(=O)/C=C\C=O)C(=O)NCC(=O)F
InChIInChI=1S/C13H18FN3O5/c1-9(13(22)15-8-10(14)19)16-11(20)5-6-17(2)12(21)4-3-7-18/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,22)(H,16,20)/b4-3-
InChIKeyPHOCTGNCWKPILH-ARJAWSKDSA-N
MW315.30 g/mol
LogP-1.29
Rot. Bonds9

About 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride

2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride (PubChem CID 171818319) has the molecular formula C13H18FN3O5 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride.

Molecular Properties

Compound Name2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride
PubChem CID171818319
Molecular FormulaC13H18FN3O5
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride
SMILESCC(NC(=O)CCN(C)C(=O)/C=C\C=O)C(=O)NCC(=O)F
InChIInChI=1S/C13H18FN3O5/c1-9(13(22)15-8-10(14)19)16-11(20)5-6-17(2)12(21)4-3-7-18/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,22)(H,16,20)/b4-3-
InChIKeyPHOCTGNCWKPILH-ARJAWSKDSA-N
XLogP-1.29
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride?
The IUPAC name of 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride (CID 171818319) is 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride.
What is the SMILES notation for 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride?
The canonical SMILES for 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride is CC(NC(=O)CCN(C)C(=O)/C=C\C=O)C(=O)NCC(=O)F.
What is the InChIKey of 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride?
The InChIKey is PHOCTGNCWKPILH-ARJAWSKDSA-N. The full InChI is InChI=1S/C13H18FN3O5/c1-9(13(22)15-8-10(14)19)16-11(20)5-6-17(2)12(21)4-3-7-18/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,22)(H,16,20)/b4-3-.
What are the key properties of 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride?
2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride has a molecular weight of 315.30 g/mol, XLogP of -1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoylamino]propanoylamino]acetyl fluoride is sourced from PubChem (CID 171818319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).