2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid

C12H24N2O3 — CID 101284237

IUPAC2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid
SMILESC/C=C/CCC(O)CNCCNC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-4-5-6-11(15)9-13-7-8-14-10(2)12(16)17/h3-4,10-11,13-15H,5-9H2,1-2H3,(H,16,17)/b4-3+
InChIKeyNUSTYQNAGKSSDL-ONEGZZNKSA-N
MW244.33 g/mol
LogP0.36
Rot. Bonds10

About 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid

2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid (PubChem CID 101284237) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid
PubChem CID101284237
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid
SMILESC/C=C/CCC(O)CNCCNC(C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-3-4-5-6-11(15)9-13-7-8-14-10(2)12(16)17/h3-4,10-11,13-15H,5-9H2,1-2H3,(H,16,17)/b4-3+
InChIKeyNUSTYQNAGKSSDL-ONEGZZNKSA-N
XLogP0.36
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
CID 101284291
calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284206
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
3-hydroxy-4-[[(E)-pent-3-enyl]amino]butanoic acid
CID 103265637
potassium 2-[2-(2-hydroxyhept-6-enylamino)ethylamino]propanoate
CID 101284262
(E,2R)-2-methylhept-5-enoic acid
CID 100977914
3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoic acid
CID 101284182
(2S)-1-[[(E)-pent-3-enyl]amino]propan-2-ol
CID 106932526
2-(3-methylbutylamino)propanoic acid
CID 16769163
(2R)-2-(3-methylbutylamino)propanoic acid
CID 20848021
2-methylnon-7-en-4-ol
CID 71320713
(E)-2-methylnon-7-en-4-ol
CID 13244820

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid?
The IUPAC name of 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid (CID 101284237) is 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid.
What is the SMILES notation for 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid?
The canonical SMILES for 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid is C/C=C/CCC(O)CNCCNC(C)C(=O)O.
What is the InChIKey of 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid?
The InChIKey is NUSTYQNAGKSSDL-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-4-5-6-11(15)9-13-7-8-14-10(2)12(16)17/h3-4,10-11,13-15H,5-9H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid?
2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.36, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid is sourced from PubChem (CID 101284237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).