4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid

C26H50N2O3S3 — CID 166977644

IUPAC4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(C)CC(C(=O)NCCN)C(C)C(C)(C)C(=O)O
InChIInChI=1S/C26H50N2O3S3/c1-6-7-8-9-10-11-12-13-14-15-18-33-25(32)34-20(2)19-22(23(29)28-17-16-27)21(3)26(4,5)24(30)31/h20-22H,6-19,27H2,1-5H3,(H,28,29)(H,30,31)
InChIKeyUTAIRJGQPSCLAQ-UHFFFAOYSA-N
MW534.90 g/mol
LogP6.88
Rot. Bonds20

About 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid

4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid (PubChem CID 166977644) has the molecular formula C26H50N2O3S3 and a molecular weight of 534.90 g/mol. Its IUPAC name is 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid.

Molecular Properties

Compound Name4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid
PubChem CID166977644
Molecular FormulaC26H50N2O3S3
Molecular Weight534.90 g/mol
Exact Mass534.30
IUPAC Name4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid
SMILESCCCCCCCCCCCCSC(=S)SC(C)CC(C(=O)NCCN)C(C)C(C)(C)C(=O)O
InChIInChI=1S/C26H50N2O3S3/c1-6-7-8-9-10-11-12-13-14-15-18-33-25(32)34-20(2)19-22(23(29)28-17-16-27)21(3)26(4,5)24(30)31/h20-22H,6-19,27H2,1-5H3,(H,28,29)(H,30,31)
InChIKeyUTAIRJGQPSCLAQ-UHFFFAOYSA-N
XLogP6.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.90
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid?
The IUPAC name of 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid (CID 166977644) is 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid.
What is the SMILES notation for 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid?
The canonical SMILES for 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid is CCCCCCCCCCCCSC(=S)SC(C)CC(C(=O)NCCN)C(C)C(C)(C)C(=O)O.
What is the InChIKey of 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid?
The InChIKey is UTAIRJGQPSCLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O3S3/c1-6-7-8-9-10-11-12-13-14-15-18-33-25(32)34-20(2)19-22(23(29)28-17-16-27)21(3)26(4,5)24(30)31/h20-22H,6-19,27H2,1-5H3,(H,28,29)(H,30,31).
What are the key properties of 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid?
4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid has a molecular weight of 534.90 g/mol, XLogP of 6.88, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid is sourced from PubChem (CID 166977644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).