2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

C25H37NO3S2 — CID 67173411

IUPAC2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)CCc1cccs1)C(=O)O
InChIInChI=1S/C25H37NO3S2/c1-19(2)8-5-9-20(3)10-6-11-21(4)15-17-30-18-23(25(28)29)26-24(27)14-13-22-12-7-16-31-22/h7-8,10,12,15-16,23H,5-6,9,11,13-14,17-18H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyDQMFBOHGFYAQBL-UHFFFAOYSA-N
MW463.71 g/mol
LogP6.40
Rot. Bonds15

About 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 67173411) has the molecular formula C25H37NO3S2 and a molecular weight of 463.71 g/mol. Its IUPAC name is 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
PubChem CID67173411
Molecular FormulaC25H37NO3S2
Molecular Weight463.71 g/mol
Exact Mass463.22
IUPAC Name2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)CCc1cccs1)C(=O)O
InChIInChI=1S/C25H37NO3S2/c1-19(2)8-5-9-20(3)10-6-11-21(4)15-17-30-18-23(25(28)29)26-24(27)14-13-22-12-7-16-31-22/h7-8,10,12,15-16,23H,5-6,9,11,13-14,17-18H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyDQMFBOHGFYAQBL-UHFFFAOYSA-N
XLogP6.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 56.40
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The IUPAC name of 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 67173411) is 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The canonical SMILES for 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)CCc1cccs1)C(=O)O.
What is the InChIKey of 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The InChIKey is DQMFBOHGFYAQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3S2/c1-19(2)8-5-9-20(3)10-6-11-21(4)15-17-30-18-23(25(28)29)26-24(27)14-13-22-12-7-16-31-22/h7-8,10,12,15-16,23H,5-6,9,11,13-14,17-18H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 463.71 g/mol, XLogP of 6.40, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thiophen-2-ylpropanoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 67173411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).