[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate

C41H79NO2S — CID 170781223

IUPAC[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@@H](N)CCSC
InChIInChI=1S/C41H79NO2S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(44-41(43)40(42)37-38-45-3)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39-40H,4-17,22-38,42H2,1-3H3/b20-18-,21-19-/t39?,40-/m0/s1
InChIKeyVMFNMQRCYRRJJD-ZGXRSGOTSA-N
MW650.16 g/mol
LogP13.44
Rot. Bonds36

About [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate

[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 170781223) has the molecular formula C41H79NO2S and a molecular weight of 650.16 g/mol. Its IUPAC name is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID170781223
Molecular FormulaC41H79NO2S
Molecular Weight650.16 g/mol
Exact Mass649.58
IUPAC Name[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@@H](N)CCSC
InChIInChI=1S/C41H79NO2S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(44-41(43)40(42)37-38-45-3)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39-40H,4-17,22-38,42H2,1-3H3/b20-18-,21-19-/t39?,40-/m0/s1
InChIKeyVMFNMQRCYRRJJD-ZGXRSGOTSA-N
XLogP13.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.16
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
tetradec-10-en-5-yl acetate
CID 54019946
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
18-oxononadec-11-en-7-yl acetate
CID 76539164
[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate
CID 144607636

Frequently Asked Questions

What is the IUPAC name of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate (CID 170781223) is [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCC/C=C\CCCCCCCC)OC(=O)[C@@H](N)CCSC.
What is the InChIKey of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is VMFNMQRCYRRJJD-ZGXRSGOTSA-N. The full InChI is InChI=1S/C41H79NO2S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(44-41(43)40(42)37-38-45-3)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39-40H,4-17,22-38,42H2,1-3H3/b20-18-,21-19-/t39?,40-/m0/s1.
What are the key properties of [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate?
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 650.16 g/mol, XLogP of 13.44, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 170781223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).