2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid

C37H51NO6 — CID 146370469

IUPAC2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1ccc(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CC(C)C)C(=O)O)cc1O
InChIInChI=1S/C37H51NO6/c1-4-44-37(43)32-27-26-31(29-34(32)39)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-35(40)38-33(36(41)42)28-30(2)3/h6-9,12-15,18-21,26-27,29-30,33,39H,4-5,10-11,16-17,22-25,28H2,1-3H3,(H,38,40)(H,41,42)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-
InChIKeyKFKKHCPPXWLDQG-DOPDDKBTSA-N
MW605.82 g/mol
LogP8.18
Rot. Bonds22

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid (PubChem CID 146370469) has the molecular formula C37H51NO6 and a molecular weight of 605.82 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid
PubChem CID146370469
Molecular FormulaC37H51NO6
Molecular Weight605.82 g/mol
Exact Mass605.37
IUPAC Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)c1ccc(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CC(C)C)C(=O)O)cc1O
InChIInChI=1S/C37H51NO6/c1-4-44-37(43)32-27-26-31(29-34(32)39)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-35(40)38-33(36(41)42)28-30(2)3/h6-9,12-15,18-21,26-27,29-30,33,39H,4-5,10-11,16-17,22-25,28H2,1-3H3,(H,38,40)(H,41,42)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-
InChIKeyKFKKHCPPXWLDQG-DOPDDKBTSA-N
XLogP8.18
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 171116777
(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid
CID 156963080
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-4-methyl-2-[[5-(2-methylpropoxy)-5-oxopentanoyl]amino]pentanoic acid
CID 129123672
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164

Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid (CID 146370469) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid is CCOC(=O)c1ccc(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(CC(C)C)C(=O)O)cc1O.
What is the InChIKey of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid?
The InChIKey is KFKKHCPPXWLDQG-DOPDDKBTSA-N. The full InChI is InChI=1S/C37H51NO6/c1-4-44-37(43)32-27-26-31(29-34(32)39)24-22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-25-35(40)38-33(36(41)42)28-30(2)3/h6-9,12-15,18-21,26-27,29-30,33,39H,4-5,10-11,16-17,22-25,28H2,1-3H3,(H,38,40)(H,41,42)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-.
What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid?
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid has a molecular weight of 605.82 g/mol, XLogP of 8.18, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-22-(4-ethoxycarbonyl-3-hydroxyphenyl)docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 146370469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).