4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid

C22H33NO5S — CID 87295539

IUPAC4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C22H33NO5S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-29-15-19(22(27)28)23-20(24)11-12-21(25)26/h7,9,11-13,19H,5-6,8,10,14-15H2,1-4H3,(H,23,24)(H,25,26)(H,27,28)/b12-11?,17-9+,18-13+
InChIKeyHLIFKUWAEUZMIG-OEEDEWGBSA-N
MW423.58 g/mol
LogP4.35
Rot. Bonds14

About 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid

4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 87295539) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
PubChem CID87295539
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Name4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)C=CC(=O)O)C(=O)O
InChIInChI=1S/C22H33NO5S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-29-15-19(22(27)28)23-20(24)11-12-21(25)26/h7,9,11-13,19H,5-6,8,10,14-15H2,1-4H3,(H,23,24)(H,25,26)(H,27,28)/b12-11?,17-9+,18-13+
InChIKeyHLIFKUWAEUZMIG-OEEDEWGBSA-N
XLogP4.35
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(2R)-2-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085
(2R)-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46209174
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
CID 88943883
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-methylidenepent-4-enoic acid
CID 89072546
(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347

Frequently Asked Questions

What is the IUPAC name of 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid (CID 87295539) is 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)C=CC(=O)O)C(=O)O.
What is the InChIKey of 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is HLIFKUWAEUZMIG-OEEDEWGBSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-29-15-19(22(27)28)23-20(24)11-12-21(25)26/h7,9,11-13,19H,5-6,8,10,14-15H2,1-4H3,(H,23,24)(H,25,26)(H,27,28)/b12-11?,17-9+,18-13+.
What are the key properties of 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid?
4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 423.58 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 87295539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).