(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid

C23H39NO2S — CID 87096175

IUPAC(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN[C@@H](CS)C(=O)O
InChIInChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-24-22(17-27)23(25)26/h9,11,13,15,22,24,27H,6-8,10,12,14,16-17H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1
InChIKeyJYLQQCCNYAPEDS-REPDADMKSA-N
MW393.64 g/mol
LogP6.10
Rot. Bonds14

About (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid

(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid (PubChem CID 87096175) has the molecular formula C23H39NO2S and a molecular weight of 393.64 g/mol. Its IUPAC name is (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid
PubChem CID87096175
Molecular FormulaC23H39NO2S
Molecular Weight393.64 g/mol
Exact Mass393.27
IUPAC Name(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN[C@@H](CS)C(=O)O
InChIInChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-24-22(17-27)23(25)26/h9,11,13,15,22,24,27H,6-8,10,12,14,16-17H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1
InChIKeyJYLQQCCNYAPEDS-REPDADMKSA-N
XLogP6.10
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid?
The IUPAC name of (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid (CID 87096175) is (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid?
The InChIKey is JYLQQCCNYAPEDS-REPDADMKSA-N. The full InChI is InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-24-22(17-27)23(25)26/h9,11,13,15,22,24,27H,6-8,10,12,14,16-17H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1.
What are the key properties of (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid?
(2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid has a molecular weight of 393.64 g/mol, XLogP of 6.10, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-sulfanyl-2-[[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]amino]propanoic acid is sourced from PubChem (CID 87096175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).