3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid

C11H17NO5 — CID 139588752

IUPAC3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid
SMILESCC(=O)OCC/C(C)=C\C(=O)NCCC(=O)O
InChIInChI=1S/C11H17NO5/c1-8(4-6-17-9(2)13)7-10(14)12-5-3-11(15)16/h7H,3-6H2,1-2H3,(H,12,14)(H,15,16)/b8-7-
InChIKeyBTSIVTZQXXCWQD-FPLPWBNLSA-N
MW243.26 g/mol
LogP0.48
Rot. Bonds7

About 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid

3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid (PubChem CID 139588752) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid
PubChem CID139588752
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid
SMILESCC(=O)OCC/C(C)=C\C(=O)NCCC(=O)O
InChIInChI=1S/C11H17NO5/c1-8(4-6-17-9(2)13)7-10(14)12-5-3-11(15)16/h7H,3-6H2,1-2H3,(H,12,14)(H,15,16)/b8-7-
InChIKeyBTSIVTZQXXCWQD-FPLPWBNLSA-N
XLogP0.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid (CID 139588752) is 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid is CC(=O)OCC/C(C)=C\C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid?
The InChIKey is BTSIVTZQXXCWQD-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H17NO5/c1-8(4-6-17-9(2)13)7-10(14)12-5-3-11(15)16/h7H,3-6H2,1-2H3,(H,12,14)(H,15,16)/b8-7-.
What are the key properties of 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid?
3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 139588752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).