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

C38H63NO4S2 — CID 89400206

IUPAC2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCCOC(=O)N(CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)(SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C38H63NO4S2/c1-11-43-37(42)39(26-29-44-27-24-34(8)22-14-20-32(6)18-12-16-30(2)3)38(10,36(40)41)45-28-25-35(9)23-15-21-33(7)19-13-17-31(4)5/h16-17,20-21,24-25H,11-15,18-19,22-23,26-29H2,1-10H3,(H,40,41)/b32-20+,33-21+,34-24+,35-25+
InChIKeyDBKHCTNCZLKCTB-KHUAHTNFSA-N
MW662.06 g/mol
LogP11.55
Rot. Bonds23

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

2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 89400206) has the molecular formula C38H63NO4S2 and a molecular weight of 662.06 g/mol. Its IUPAC name is 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID89400206
Molecular FormulaC38H63NO4S2
Molecular Weight662.06 g/mol
Exact Mass661.42
IUPAC Name2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCCOC(=O)N(CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)(SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C38H63NO4S2/c1-11-43-37(42)39(26-29-44-27-24-34(8)22-14-20-32(6)18-12-16-30(2)3)38(10,36(40)41)45-28-25-35(9)23-15-21-33(7)19-13-17-31(4)5/h16-17,20-21,24-25H,11-15,18-19,22-23,26-29H2,1-10H3,(H,40,41)/b32-20+,33-21+,34-24+,35-25+
InChIKeyDBKHCTNCZLKCTB-KHUAHTNFSA-N
XLogP11.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.06
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid with MolForge

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Related Compounds

ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721
(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 88970906
(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
CID 144519189
1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
CID 21189503
(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 71498387
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid
CID 130368670
N-tert-butyl-N-(3,7-dimethylocta-2,6-dienyl)butanamide
CID 76599958

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 89400206) is 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CCOC(=O)N(CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)(SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.
What is the InChIKey of 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is DBKHCTNCZLKCTB-KHUAHTNFSA-N. The full InChI is InChI=1S/C38H63NO4S2/c1-11-43-37(42)39(26-29-44-27-24-34(8)22-14-20-32(6)18-12-16-30(2)3)38(10,36(40)41)45-28-25-35(9)23-15-21-33(7)19-13-17-31(4)5/h16-17,20-21,24-25H,11-15,18-19,22-23,26-29H2,1-10H3,(H,40,41)/b32-20+,33-21+,34-24+,35-25+.
What are the key properties of 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 662.06 g/mol, XLogP of 11.55, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxycarbonyl-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 89400206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).