(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide

C26H39N3O4S — CID 161346229

IUPAC(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide
SMILESCC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.NC(=O)c1cccnc1
InChIInChI=1S/C20H33NO3S.C6H6N2O/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22;7-6(9)5-2-1-3-8-4-5/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24);1-4H,(H2,7,9)/b16-10+,17-12+;/t19-;/m0./s1
InChIKeyVNIDMKDULHSQSV-MSRDNXCRSA-N
MW489.68 g/mol
LogP4.91
Rot. Bonds13

About (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide

(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide (PubChem CID 161346229) has the molecular formula C26H39N3O4S and a molecular weight of 489.68 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide
PubChem CID161346229
Molecular FormulaC26H39N3O4S
Molecular Weight489.68 g/mol
Exact Mass489.27
IUPAC Name(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide
SMILESCC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.NC(=O)c1cccnc1
InChIInChI=1S/C20H33NO3S.C6H6N2O/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22;7-6(9)5-2-1-3-8-4-5/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24);1-4H,(H2,7,9)/b16-10+,17-12+;/t19-;/m0./s1
InChIKeyVNIDMKDULHSQSV-MSRDNXCRSA-N
XLogP4.91
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.91
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 (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide with MolForge

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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-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143849736
(2R)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46208368
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
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-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347
(2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 87839002
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
(2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 90715909
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide?
The IUPAC name of (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide (CID 161346229) is (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide.
What is the SMILES notation for (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide?
The canonical SMILES for (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide is CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.NC(=O)c1cccnc1.
What is the InChIKey of (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide?
The InChIKey is VNIDMKDULHSQSV-MSRDNXCRSA-N. The full InChI is InChI=1S/C20H33NO3S.C6H6N2O/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22;7-6(9)5-2-1-3-8-4-5/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24);1-4H,(H2,7,9)/b16-10+,17-12+;/t19-;/m0./s1.
What are the key properties of (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide?
(2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide has a molecular weight of 489.68 g/mol, XLogP of 4.91, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;pyridine-3-carboxamide is sourced from PubChem (CID 161346229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).