(2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid

C15H29NO2S — CID 143996574

IUPAC(2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid
SMILESCCC/C(C)=C/CCC(C)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C15H29NO2S/c1-4-6-12(2)7-5-8-13(3)9-10-19-11-14(16)15(17)18/h7,13-14H,4-6,8-11,16H2,1-3H3,(H,17,18)/b12-7+/t13?,14-/m0/s1
InChIKeyFOROSYYSHVRCAB-WEWUPFQBSA-N
MW287.47 g/mol
LogP3.68
Rot. Bonds11

About (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid

(2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid (PubChem CID 143996574) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid
PubChem CID143996574
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name(2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid
SMILESCCC/C(C)=C/CCC(C)CCSC[C@H](N)C(=O)O
InChIInChI=1S/C15H29NO2S/c1-4-6-12(2)7-5-8-13(3)9-10-19-11-14(16)15(17)18/h7,13-14H,4-6,8-11,16H2,1-3H3,(H,17,18)/b12-7+/t13?,14-/m0/s1
InChIKeyFOROSYYSHVRCAB-WEWUPFQBSA-N
XLogP3.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid (CID 143996574) is (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid is CCC/C(C)=C/CCC(C)CCSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid?
The InChIKey is FOROSYYSHVRCAB-WEWUPFQBSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-4-6-12(2)7-5-8-13(3)9-10-19-11-14(16)15(17)18/h7,13-14H,4-6,8-11,16H2,1-3H3,(H,17,18)/b12-7+/t13?,14-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid?
(2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid has a molecular weight of 287.47 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(E)-3,7-dimethyldec-6-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 143996574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).