(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt

C21H41CoNO3S — CID 88808342

IUPAC(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCSC.[Co]
InChIInChI=1S/C21H41NO3S.Co/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)25-21(24)19(22)17-18-26-2;/h19H,3-18,22H2,1-2H3;
InChIKeyZRFQXKRFBNOCLZ-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.62
Rot. Bonds18

About (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt

(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt (PubChem CID 88808342) has the molecular formula C21H41CoNO3S and a molecular weight of 446.56 g/mol. Its IUPAC name is (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt.

Molecular Properties

Compound Name(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt
PubChem CID88808342
Molecular FormulaC21H41CoNO3S
Molecular Weight446.56 g/mol
Exact Mass446.21
IUPAC Name(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCSC.[Co]
InChIInChI=1S/C21H41NO3S.Co/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)25-21(24)19(22)17-18-26-2;/h19H,3-18,22H2,1-2H3;
InChIKeyZRFQXKRFBNOCLZ-UHFFFAOYSA-N
XLogP5.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate
CID 144607636
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
[(2R)-2,5-diaminopentanoyl] hexanoate
CID 57208303
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt?
The IUPAC name of (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt (CID 88808342) is (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt.
What is the SMILES notation for (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt?
The canonical SMILES for (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt is CCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCSC.[Co].
What is the InChIKey of (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt?
The InChIKey is ZRFQXKRFBNOCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3S.Co/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)25-21(24)19(22)17-18-26-2;/h19H,3-18,22H2,1-2H3;.
What are the key properties of (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt?
(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt has a molecular weight of 446.56 g/mol, XLogP of 5.62, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt is sourced from PubChem (CID 88808342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).