2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid

C9H15NO3 — CID 59067353

IUPAC2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid
SMILESCC/C=C\CC(=O)N(C)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-6-8(11)10(2)7-9(12)13/h4-5H,3,6-7H2,1-2H3,(H,12,13)/b5-4-
InChIKeyOBOAVYLHXISRCE-PLNGDYQASA-N
MW185.22 g/mol
LogP0.89
Rot. Bonds5

About 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid

2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid (PubChem CID 59067353) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid
PubChem CID59067353
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid
SMILESCC/C=C\CC(=O)N(C)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-5-6-8(11)10(2)7-9(12)13/h4-5H,3,6-7H2,1-2H3,(H,12,13)/b5-4-
InChIKeyOBOAVYLHXISRCE-PLNGDYQASA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 79258046
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CID 131802909
CID 131802909
CID 131802972
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CID 131802973
CID 131802973
CID 131802974
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CID 2729298
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CID 20648652
CID 20648652

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid (CID 59067353) is 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid is CC/C=C\CC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid?
The InChIKey is OBOAVYLHXISRCE-PLNGDYQASA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-5-6-8(11)10(2)7-9(12)13/h4-5H,3,6-7H2,1-2H3,(H,12,13)/b5-4-.
What are the key properties of 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid?
2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid has a molecular weight of 185.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-hex-3-enoyl]-methylamino]acetic acid is sourced from PubChem (CID 59067353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).