(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C31H37NO4S — CID 57391823

IUPAC(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cccc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C31H37NO4S/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-19-37-20-27(31(34)35)32-30(33)26-16-9-15-25-24-14-5-6-17-28(24)36-29(25)26/h5-6,9-10,12,14-18,27H,7-8,11,13,19-20H2,1-4H3,(H,32,33)(H,34,35)/b22-12+,23-18+/t27-/m0/s1
InChIKeyFMVDUGQVVFQSHP-DDMCLGOPSA-N
MW519.71 g/mol
LogP7.92
Rot. Bonds13

About (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 57391823) has the molecular formula C31H37NO4S and a molecular weight of 519.71 g/mol. Its IUPAC name is (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID57391823
Molecular FormulaC31H37NO4S
Molecular Weight519.71 g/mol
Exact Mass519.24
IUPAC Name(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cccc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C31H37NO4S/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-19-37-20-27(31(34)35)32-30(33)26-16-9-15-25-24-14-5-6-17-28(24)36-29(25)26/h5-6,9-10,12,14-18,27H,7-8,11,13,19-20H2,1-4H3,(H,32,33)(H,34,35)/b22-12+,23-18+/t27-/m0/s1
InChIKeyFMVDUGQVVFQSHP-DDMCLGOPSA-N
XLogP7.92
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 57.92
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 (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 57391823) is (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cccc2c1oc1ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is FMVDUGQVVFQSHP-DDMCLGOPSA-N. The full InChI is InChI=1S/C31H37NO4S/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-19-37-20-27(31(34)35)32-30(33)26-16-9-15-25-24-14-5-6-17-28(24)36-29(25)26/h5-6,9-10,12,14-18,27H,7-8,11,13,19-20H2,1-4H3,(H,32,33)(H,34,35)/b22-12+,23-18+/t27-/m0/s1.
What are the key properties of (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
(2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 519.71 g/mol, XLogP of 7.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dibenzofuran-4-carbonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 57391823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).