3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid

C17H32N2O4 — CID 101284049

IUPAC3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
SMILESCCCC/C(O)=C/NCCN(/C=C(\O)CCCC)CCC(=O)O
InChIInChI=1S/C17H32N2O4/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2/h13-14,18,20-21H,3-12H2,1-2H3,(H,22,23)/b15-13-,16-14-
InChIKeyAORKGELNGVGROB-VMNXYWKNSA-N
MW328.45 g/mol
LogP3.53
Rot. Bonds14

About 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid

3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid (PubChem CID 101284049) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
PubChem CID101284049
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
SMILESCCCC/C(O)=C/NCCN(/C=C(\O)CCCC)CCC(=O)O
InChIInChI=1S/C17H32N2O4/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2/h13-14,18,20-21H,3-12H2,1-2H3,(H,22,23)/b15-13-,16-14-
InChIKeyAORKGELNGVGROB-VMNXYWKNSA-N
XLogP3.53
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid (CID 101284049) is 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid is CCCC/C(O)=C/NCCN(/C=C(\O)CCCC)CCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
The InChIKey is AORKGELNGVGROB-VMNXYWKNSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2/h13-14,18,20-21H,3-12H2,1-2H3,(H,22,23)/b15-13-,16-14-.
What are the key properties of 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid has a molecular weight of 328.45 g/mol, XLogP of 3.53, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 101284049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).