3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid

C12H24N2O3 — CID 101284239

IUPAC3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid
SMILESCCCCC/C(O)=C/NCCNCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17/h10,13-15H,2-9H2,1H3,(H,16,17)/b11-10-
InChIKeyZZKJBKAXIPWNKZ-KHPPLWFESA-N
MW244.33 g/mol
LogP1.62
Rot. Bonds11

About 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid

3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid (PubChem CID 101284239) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid
PubChem CID101284239
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid
SMILESCCCCC/C(O)=C/NCCNCCC(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17/h10,13-15H,2-9H2,1H3,(H,16,17)/b11-10-
InChIKeyZZKJBKAXIPWNKZ-KHPPLWFESA-N
XLogP1.62
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid?
The IUPAC name of 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid (CID 101284239) is 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid is CCCCC/C(O)=C/NCCNCCC(=O)O.
What is the InChIKey of 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid?
The InChIKey is ZZKJBKAXIPWNKZ-KHPPLWFESA-N. The full InChI is InChI=1S/C12H24N2O3/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17/h10,13-15H,2-9H2,1H3,(H,16,17)/b11-10-.
What are the key properties of 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid?
3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid is sourced from PubChem (CID 101284239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).