(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C22H36N2O4S — CID 89051089

IUPAC(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(=O)NCC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H36N2O4S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-29-15-20(22(27)28)24-21(26)14-23-19(5)25/h8,10,12,20H,6-7,9,11,13-15H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)/b17-10+,18-12+/t20-/m0/s1
InChIKeyYOXOBTHWSBUGIU-QHHPALHRSA-N
MW424.61 g/mol
LogP3.84
Rot. Bonds14

About (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 89051089) has the molecular formula C22H36N2O4S and a molecular weight of 424.61 g/mol. Its IUPAC name is (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID89051089
Molecular FormulaC22H36N2O4S
Molecular Weight424.61 g/mol
Exact Mass424.24
IUPAC Name(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(=O)NCC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H36N2O4S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-29-15-20(22(27)28)24-21(26)14-23-19(5)25/h8,10,12,20H,6-7,9,11,13-15H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)/b17-10+,18-12+/t20-/m0/s1
InChIKeyYOXOBTHWSBUGIU-QHHPALHRSA-N
XLogP3.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.84
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'}

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Related Compounds

(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;propane
CID 143996644
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485
4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
CID 91250945
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
(2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 87525455
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-[[(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 (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 89051089) is (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(=O)NCC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is YOXOBTHWSBUGIU-QHHPALHRSA-N. The full InChI is InChI=1S/C22H36N2O4S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-29-15-20(22(27)28)24-21(26)14-23-19(5)25/h8,10,12,20H,6-7,9,11,13-15H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)/b17-10+,18-12+/t20-/m0/s1.
What are the key properties of (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 424.61 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 89051089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).