2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid

C46H70N2O10S4 — CID 143996632

IUPAC2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NS(=O)(=O)CCC(=O)O)C(=O)O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NSc1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C25H35NO4S2.C21H35NO6S2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-31-17-22(25(29)30)26-32-23-14-6-5-13-21(23)24(27)28;1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-29-15-19(21(25)26)22-30(27,28)14-12-20(23)24/h5-6,9,11,13-15,22,26H,7-8,10,12,16-17H2,1-4H3,(H,27,28)(H,29,30);7,9,11,19,22H,5-6,8,10,12-15H2,1-4H3,(H,23,24)(H,25,26)/b19-11+,20-15+;17-9+,18-11+
InChIKeyWJIBUCBGUHVSOG-SNLPECNYSA-N
MW939.34 g/mol
LogP10.57
Rot. Bonds31

About 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid

2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid (PubChem CID 143996632) has the molecular formula C46H70N2O10S4 and a molecular weight of 939.34 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
PubChem CID143996632
Molecular FormulaC46H70N2O10S4
Molecular Weight939.34 g/mol
Exact Mass938.39
IUPAC Name2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NS(=O)(=O)CCC(=O)O)C(=O)O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NSc1ccccc1C(=O)O)C(=O)O
InChIInChI=1S/C25H35NO4S2.C21H35NO6S2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-31-17-22(25(29)30)26-32-23-14-6-5-13-21(23)24(27)28;1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-29-15-19(21(25)26)22-30(27,28)14-12-20(23)24/h5-6,9,11,13-15,22,26H,7-8,10,12,16-17H2,1-4H3,(H,27,28)(H,29,30);7,9,11,19,22H,5-6,8,10,12-15H2,1-4H3,(H,23,24)(H,25,26)/b19-11+,20-15+;17-9+,18-11+
InChIKeyWJIBUCBGUHVSOG-SNLPECNYSA-N
XLogP10.57
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.34
LogP ≤ 510.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54580569
(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46207834
(2R)-2-(octylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54582549
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612760
(2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54582548
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
(2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612757
(2R)-2-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123430277
(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-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?
The IUPAC name of 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid (CID 143996632) is 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?
The canonical SMILES for 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NS(=O)(=O)CCC(=O)O)C(=O)O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NSc1ccccc1C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?
The InChIKey is WJIBUCBGUHVSOG-SNLPECNYSA-N. The full InChI is InChI=1S/C25H35NO4S2.C21H35NO6S2/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-31-17-22(25(29)30)26-32-23-14-6-5-13-21(23)24(27)28;1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-29-15-19(21(25)26)22-30(27,28)14-12-20(23)24/h5-6,9,11,13-15,22,26H,7-8,10,12,16-17H2,1-4H3,(H,27,28)(H,29,30);7,9,11,19,22H,5-6,8,10,12-15H2,1-4H3,(H,23,24)(H,25,26)/b19-11+,20-15+;17-9+,18-11+.
What are the key properties of 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid?
2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid has a molecular weight of 939.34 g/mol, XLogP of 10.57, 31 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 143996632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).