2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid

C21H42N2O5 — CID 101284103

IUPAC2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(=O)NCCN(CC(=O)O)C(O)CO
InChIInChI=1S/C21H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(25)22-15-16-23(17-21(27)28)20(26)18-24/h20,24,26H,2-18H2,1H3,(H,22,25)(H,27,28)
InChIKeySDUVFJRAYWWPOY-UHFFFAOYSA-N
MW402.58 g/mol
LogP2.89
Rot. Bonds20

About 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid

2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid (PubChem CID 101284103) has the molecular formula C21H42N2O5 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid
PubChem CID101284103
Molecular FormulaC21H42N2O5
Molecular Weight402.58 g/mol
Exact Mass402.31
IUPAC Name2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(=O)NCCN(CC(=O)O)C(O)CO
InChIInChI=1S/C21H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(25)22-15-16-23(17-21(27)28)20(26)18-24/h20,24,26H,2-18H2,1H3,(H,22,25)(H,27,28)
InChIKeySDUVFJRAYWWPOY-UHFFFAOYSA-N
XLogP2.89
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.89
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'}

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Related Compounds

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
2-[1,2-dihydroxyethyl-[2-(non-8-enoylamino)ethyl]amino]acetic acid
CID 101284124
2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid
CID 135345750
sodium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
CID 22359060
azanium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
CID 23173744
sodium;2-[2-(hexadecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173090653
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
CID 101286107
2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
CID 154414053
sodium;2-[2-(dodecanoylamino)ethyl-ethoxyamino]acetic acid;hydride
CID 174760447
2-[2-(carboxymethoxy)ethyl-[2-(tetradecanoylamino)ethyl]amino]acetic acid
CID 76965788

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid (CID 101284103) is 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid is CCCCCCCCCCCCCCC(=O)NCCN(CC(=O)O)C(O)CO.
What is the InChIKey of 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid?
The InChIKey is SDUVFJRAYWWPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(25)22-15-16-23(17-21(27)28)20(26)18-24/h20,24,26H,2-18H2,1H3,(H,22,25)(H,27,28).
What are the key properties of 2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid?
2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid has a molecular weight of 402.58 g/mol, XLogP of 2.89, 20 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-(pentadecanoylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 101284103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).