2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid

C23H38N2O2S — CID 173475322

IUPAC2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CSCC(/N=C/N)C(=O)O
InChIInChI=1S/C23H38N2O2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-28-16-22(23(26)27)25-17-24/h9,11,13,15,17,22H,6-8,10,12,14,16H2,1-5H3,(H2,24,25)(H,26,27)
InChIKeyLUXWWRQCFQEPJP-UHFFFAOYSA-N
MW406.64 g/mol
LogP6.26
Rot. Bonds14

About 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid

2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid (PubChem CID 173475322) has the molecular formula C23H38N2O2S and a molecular weight of 406.64 g/mol. Its IUPAC name is 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid
PubChem CID173475322
Molecular FormulaC23H38N2O2S
Molecular Weight406.64 g/mol
Exact Mass406.27
IUPAC Name2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CSCC(/N=C/N)C(=O)O
InChIInChI=1S/C23H38N2O2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-28-16-22(23(26)27)25-17-24/h9,11,13,15,17,22H,6-8,10,12,14,16H2,1-5H3,(H2,24,25)(H,26,27)
InChIKeyLUXWWRQCFQEPJP-UHFFFAOYSA-N
XLogP6.26
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 58167730
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid?
The IUPAC name of 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid (CID 173475322) is 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid?
The canonical SMILES for 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CSCC(/N=C/N)C(=O)O.
What is the InChIKey of 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid?
The InChIKey is LUXWWRQCFQEPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-28-16-22(23(26)27)25-17-24/h9,11,13,15,17,22H,6-8,10,12,14,16H2,1-5H3,(H2,24,25)(H,26,27).
What are the key properties of 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid?
2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid has a molecular weight of 406.64 g/mol, XLogP of 6.26, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid is sourced from PubChem (CID 173475322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).