2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid

C24H46N2O4 — CID 141398298

IUPAC2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)N(CCO)CC(=O)O
InChIInChI=1S/C24H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)25-22(2)26(19-20-27)21-24(29)30/h10-11,22,27H,3-9,12-21H2,1-2H3,(H,25,28)(H,29,30)/b11-10-
InChIKeyNIBUENRBSPCGKE-KHPPLWFESA-N
MW426.64 g/mol
LogP4.86
Rot. Bonds21

About 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid

2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid (PubChem CID 141398298) has the molecular formula C24H46N2O4 and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid
PubChem CID141398298
Molecular FormulaC24H46N2O4
Molecular Weight426.64 g/mol
Exact Mass426.35
IUPAC Name2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)N(CCO)CC(=O)O
InChIInChI=1S/C24H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)25-22(2)26(19-20-27)21-24(29)30/h10-11,22,27H,3-9,12-21H2,1-2H3,(H,25,28)(H,29,30)/b11-10-
InChIKeyNIBUENRBSPCGKE-KHPPLWFESA-N
XLogP4.86
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[1-[bis(2-hydroxyethyl)amino]-2-hydroxyethyl]tetradecanamide
CID 170943068
N-[1-(diethylamino)ethyl]dodecanamide
CID 23447206
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
N-[1-[ethyl(propyl)amino]ethyl]icosanamide
CID 24759517
N-[1-[ethyl(propyl)amino]ethyl]octadecanamide
CID 87289347
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
(Z)-N-[1-(dimethylamino)propyl]octadec-9-enamide;propanoic acid
CID 87105651
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]nonadec-10-enamide
CID 173063108
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
(Z)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]hexadec-7-enamide
CID 122518187

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid (CID 141398298) is 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)N(CCO)CC(=O)O.
What is the InChIKey of 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid?
The InChIKey is NIBUENRBSPCGKE-KHPPLWFESA-N. The full InChI is InChI=1S/C24H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(28)25-22(2)26(19-20-27)21-24(29)30/h10-11,22,27H,3-9,12-21H2,1-2H3,(H,25,28)(H,29,30)/b11-10-.
What are the key properties of 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid?
2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid has a molecular weight of 426.64 g/mol, XLogP of 4.86, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[1-[[(Z)-octadec-9-enoyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 141398298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).