5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid

C16H25FN2O4 — CID 170060508

IUPAC5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid
SMILESC=C(/C=C\CC)CNC(CC)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C16H25FN2O4/c1-4-6-7-11(3)10-18-12(5-2)16(23)19-13(8-15(21)22)14(20)9-17/h6-7,12-13,18H,3-5,8-10H2,1-2H3,(H,19,23)(H,21,22)/b7-6-
InChIKeyQWGIFROKUXDOHF-SREVYHEPSA-N
MW328.38 g/mol
LogP1.38
Rot. Bonds12

About 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid

5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid (PubChem CID 170060508) has the molecular formula C16H25FN2O4 and a molecular weight of 328.38 g/mol. Its IUPAC name is 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid
PubChem CID170060508
Molecular FormulaC16H25FN2O4
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid
SMILESC=C(/C=C\CC)CNC(CC)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C16H25FN2O4/c1-4-6-7-11(3)10-18-12(5-2)16(23)19-13(8-15(21)22)14(20)9-17/h6-7,12-13,18H,3-5,8-10H2,1-2H3,(H,19,23)(H,21,22)/b7-6-
InChIKeyQWGIFROKUXDOHF-SREVYHEPSA-N
XLogP1.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid (CID 170060508) is 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid is C=C(/C=C\CC)CNC(CC)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid?
The InChIKey is QWGIFROKUXDOHF-SREVYHEPSA-N. The full InChI is InChI=1S/C16H25FN2O4/c1-4-6-7-11(3)10-18-12(5-2)16(23)19-13(8-15(21)22)14(20)9-17/h6-7,12-13,18H,3-5,8-10H2,1-2H3,(H,19,23)(H,21,22)/b7-6-.
What are the key properties of 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid?
5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid has a molecular weight of 328.38 g/mol, XLogP of 1.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[2-[[(Z)-2-methylidenehex-3-enyl]amino]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 170060508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).