3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid

C39H74N2O7 — CID 164507899

IUPAC3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C39H74N2O7/c1-3-5-7-9-11-13-14-16-18-23-27-31-38(45)48-34(28-24-20-17-15-12-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h34-35,42H,3-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47)
InChIKeyZUWFJKSLPGLDOL-UHFFFAOYSA-N
MW683.03 g/mol
LogP8.93
Rot. Bonds36

About 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid

3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid (PubChem CID 164507899) has the molecular formula C39H74N2O7 and a molecular weight of 683.03 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
PubChem CID164507899
Molecular FormulaC39H74N2O7
Molecular Weight683.03 g/mol
Exact Mass682.55
IUPAC Name3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C39H74N2O7/c1-3-5-7-9-11-13-14-16-18-23-27-31-38(45)48-34(28-24-20-17-15-12-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h34-35,42H,3-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47)
InChIKeyZUWFJKSLPGLDOL-UHFFFAOYSA-N
XLogP8.93
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.03
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 164501325
2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 164504218
2-[[2-[[(12Z,15Z,18Z,21Z)-9-[(Z)-hexacos-15-enoyl]oxytetracosa-12,15,18,21-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 164502647
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
[(3R)-1-[[(2S)-2-amino-3-hydroxypropanoyl]amino]decan-3-yl] dodecanoate;[(3R)-1-[[(2S)-3-hydroxy-2-(tetradecanoylamino)propanoyl]amino]decan-3-yl] dodecanoate
CID 161300221
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid
CID 164508848
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid (CID 164507899) is 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid?
The InChIKey is ZUWFJKSLPGLDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N2O7/c1-3-5-7-9-11-13-14-16-18-23-27-31-38(45)48-34(28-24-20-17-15-12-10-8-6-4-2)29-25-21-19-22-26-30-36(43)40-32-37(44)41-35(33-42)39(46)47/h34-35,42H,3-33H2,1-2H3,(H,40,43)(H,41,44)(H,46,47).
What are the key properties of 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid?
3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid has a molecular weight of 683.03 g/mol, XLogP of 8.93, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(9-tetradecanoyloxyicosanoylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 164507899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).