20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid

C28H51NO3S — CID 164530635

IUPAC20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid
SMILESC=C(C)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)S)C(=C)O
InChIInChI=1S/C28H51NO3S/c1-24(2)22-23-26(25(3)30)29-27(31)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-28(32)33/h26,30H,1,3-23H2,2H3,(H,29,31)(H,32,33)
InChIKeyOTKYHSNIRYZMTJ-UHFFFAOYSA-N
MW481.79 g/mol
LogP8.38
Rot. Bonds24

About 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid

20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid (PubChem CID 164530635) has the molecular formula C28H51NO3S and a molecular weight of 481.79 g/mol. Its IUPAC name is 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid.

Molecular Properties

Compound Name20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid
PubChem CID164530635
Molecular FormulaC28H51NO3S
Molecular Weight481.79 g/mol
Exact Mass481.36
IUPAC Name20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid
SMILESC=C(C)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)S)C(=C)O
InChIInChI=1S/C28H51NO3S/c1-24(2)22-23-26(25(3)30)29-27(31)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-28(32)33/h26,30H,1,3-23H2,2H3,(H,29,31)(H,32,33)
InChIKeyOTKYHSNIRYZMTJ-UHFFFAOYSA-N
XLogP8.38
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.79
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(carboxymethylamino)-2-(18-methylnonadec-18-enoylamino)-5-oxopentanoic acid
CID 123970051
20-[2-[2-[2-[2-[3-[[(1S)-1-carboxy-4-methylpent-4-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 118267209
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
CID 58379239
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
(2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 163951519
20-[[(1S)-1-carboxy-5-[[(1S)-1-carboxy-4-oxopentyl]amino]-5-oxopentyl]amino]-20-oxoicosanoic acid
CID 129288276
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563

Frequently Asked Questions

What is the IUPAC name of 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid?
The IUPAC name of 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid (CID 164530635) is 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid.
What is the SMILES notation for 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid?
The canonical SMILES for 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid is C=C(C)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)S)C(=C)O.
What is the InChIKey of 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid?
The InChIKey is OTKYHSNIRYZMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO3S/c1-24(2)22-23-26(25(3)30)29-27(31)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-28(32)33/h26,30H,1,3-23H2,2H3,(H,29,31)(H,32,33).
What are the key properties of 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid?
20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid has a molecular weight of 481.79 g/mol, XLogP of 8.38, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(2-hydroxy-6-methylhepta-1,6-dien-3-yl)amino]-20-oxoicosanethioic S-acid is sourced from PubChem (CID 164530635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).