3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

C31H49NO6 — CID 123874635

IUPAC3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCCC=CCC=CCC=C(CC)CC=CCC=CCCCC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O
InChIInChI=1S/C31H49NO6/c1-5-7-8-9-11-14-17-20-26(6-2)21-18-15-12-10-13-16-19-22-28(35)38-25-31(3,4)29(36)30(37)32-24-23-27(33)34/h7-8,10-11,13-15,18,20,29,36H,5-6,9,12,16-17,19,21-25H2,1-4H3,(H,32,37)(H,33,34)
InChIKeyRXQYUYYWBUSNSW-UHFFFAOYSA-N
MW531.73 g/mol
LogP6.21
Rot. Bonds21

About 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 123874635) has the molecular formula C31H49NO6 and a molecular weight of 531.73 g/mol. Its IUPAC name is 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID123874635
Molecular FormulaC31H49NO6
Molecular Weight531.73 g/mol
Exact Mass531.36
IUPAC Name3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCCC=CCC=CCC=C(CC)CC=CCC=CCCCC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O
InChIInChI=1S/C31H49NO6/c1-5-7-8-9-11-14-17-20-26(6-2)21-18-15-12-10-13-16-19-22-28(35)38-25-31(3,4)29(36)30(37)32-24-23-27(33)34/h7-8,10-11,13-15,18,20,29,36H,5-6,9,12,16-17,19,21-25H2,1-4H3,(H,32,37)(H,33,34)
InChIKeyRXQYUYYWBUSNSW-UHFFFAOYSA-N
XLogP6.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 121246123
3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 90184378
[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123168390
[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123855607
[(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90215404
3-[[(2R)-4-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2,3,3-trimethylbutanoyl]amino]propanoyloxidanium
CID 145103859
[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 138713311
[(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 138712796
3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 123436622
[(3R)-4-[[3-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-3-[(2-methylphenyl)-phenylmethoxy]-4-oxobutyl] (5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90341259
4-O-[(2R)-1-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-4-[(5E,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3,3-dimethyl-1-oxobutan-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 76901565
[(3R)-3-ethoxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoate;molecular hydrogen;propane
CID 144639313

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid (CID 123874635) is 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid is CCC=CCC=CCC=C(CC)CC=CCC=CCCCC(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is RXQYUYYWBUSNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO6/c1-5-7-8-9-11-14-17-20-26(6-2)21-18-15-12-10-13-16-19-22-28(35)38-25-31(3,4)29(36)30(37)32-24-23-27(33)34/h7-8,10-11,13-15,18,20,29,36H,5-6,9,12,16-17,19,21-25H2,1-4H3,(H,32,37)(H,33,34).
What are the key properties of 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?
3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 531.73 g/mol, XLogP of 6.21, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(11-ethylicosa-5,8,11,14,17-pentaenoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 123874635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).