2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid

C15H28N2O5 — CID 101284124

IUPAC2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid
SMILESC=CCCCCCCC(=O)NCCN(CC(=O)O)C(O)CO
InChIInChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-13(19)16-9-10-17(11-15(21)22)14(20)12-18/h2,14,18,20H,1,3-12H2,(H,16,19)(H,21,22)
InChIKeyXKBIEQBIDQCGAV-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.33
Rot. Bonds14

About 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid

2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid (PubChem CID 101284124) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid
PubChem CID101284124
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid
SMILESC=CCCCCCCC(=O)NCCN(CC(=O)O)C(O)CO
InChIInChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-13(19)16-9-10-17(11-15(21)22)14(20)12-18/h2,14,18,20H,1,3-12H2,(H,16,19)(H,21,22)
InChIKeyXKBIEQBIDQCGAV-UHFFFAOYSA-N
XLogP0.33
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid
CID 101284103
2-[1,2-dihydroxyethyl-[2-[[(E)-dodec-8-enoyl]amino]ethyl]amino]acetic acid
CID 101284148
2-[1,2-dihydroxyethyl-[2-[[(E)-undec-7-enoyl]amino]ethyl]amino]acetic acid
CID 101284138
2-[2-[[(E)-dec-5-enoyl]amino]ethyl-(1,2-dihydroxyethyl)amino]acetic acid
CID 101284128
bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798
N-[2-hydroxy-3-(undec-10-enoylamino)propyl]undec-10-enamide
CID 156612713
N-[3-[2-[3-(undec-10-enoylamino)propylamino]ethylamino]propyl]undec-10-enamide
CID 59864047
N-[3-[3-(undec-10-enoylamino)propoxy]propyl]undec-10-enamide
CID 151761639
2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid
CID 135345750
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800
N-[2-(dimethylamino)ethyl]pent-4-enamide
CID 158602518
nonadec-18-enoic acid
CID 543857

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid (CID 101284124) is 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid is C=CCCCCCCC(=O)NCCN(CC(=O)O)C(O)CO.
What is the InChIKey of 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid?
The InChIKey is XKBIEQBIDQCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-13(19)16-9-10-17(11-15(21)22)14(20)12-18/h2,14,18,20H,1,3-12H2,(H,16,19)(H,21,22).
What are the key properties of 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid?
2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid has a molecular weight of 316.40 g/mol, XLogP of 0.33, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 101284124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).