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

C24H35NO4S2 — CID 54580569

IUPAC(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H35NO4S2/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-30-18-23(24(26)27)25-31(28,29)22-14-6-5-7-15-22/h5-7,10,12,14-16,23,25H,8-9,11,13,17-18H2,1-4H3,(H,26,27)/b20-12+,21-16+/t23-/m0/s1
InChIKeyZTPQEXIBYYNKBX-UBXMOETMSA-N
MW465.68 g/mol
LogP5.57
Rot. Bonds14

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

(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 54580569) has the molecular formula C24H35NO4S2 and a molecular weight of 465.68 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID54580569
Molecular FormulaC24H35NO4S2
Molecular Weight465.68 g/mol
Exact Mass465.20
IUPAC Name(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H35NO4S2/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-30-18-23(24(26)27)25-31(28,29)22-14-6-5-7-15-22/h5-7,10,12,14-16,23,25H,8-9,11,13,17-18H2,1-4H3,(H,26,27)/b20-12+,21-16+/t23-/m0/s1
InChIKeyZTPQEXIBYYNKBX-UBXMOETMSA-N
XLogP5.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 55.57
H-Bond Donors ≤ 52
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-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54582548
(2R)-2-[[(2R,3R)-2-(benzenesulfonamido)-3-iodobutanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051023
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612760
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54581748
(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46207834
2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143849736
(2R)-2-(cyclopropylsulfonylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 68636770
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612757
2-[5-(1,3-dimethylideneisoindol-2-yl)hex-1-en-2-ylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568334
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 54580569) is (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is ZTPQEXIBYYNKBX-UBXMOETMSA-N. The full InChI is InChI=1S/C24H35NO4S2/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-30-18-23(24(26)27)25-31(28,29)22-14-6-5-7-15-22/h5-7,10,12,14-16,23,25H,8-9,11,13,17-18H2,1-4H3,(H,26,27)/b20-12+,21-16+/t23-/m0/s1.
What are the key properties of (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 465.68 g/mol, XLogP of 5.57, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 54580569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).