[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate

C19H37NO3S — CID 144607636

IUPAC[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCSC
InChIInChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)23-19(22)17(20)15-16-24-2/h17H,3-16,20H2,1-2H3/t17-/m0/s1
InChIKeyZPCVCAUNZKUEAM-KRWDZBQOSA-N
MW359.58 g/mol
LogP4.84
Rot. Bonds16

About [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate

[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate (PubChem CID 144607636) has the molecular formula C19H37NO3S and a molecular weight of 359.58 g/mol. Its IUPAC name is [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate
PubChem CID144607636
Molecular FormulaC19H37NO3S
Molecular Weight359.58 g/mol
Exact Mass359.25
IUPAC Name[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCSC
InChIInChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)23-19(22)17(20)15-16-24-2/h17H,3-16,20H2,1-2H3/t17-/m0/s1
InChIKeyZPCVCAUNZKUEAM-KRWDZBQOSA-N
XLogP4.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.84
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

(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt
CID 88808342
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 [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate?
The IUPAC name of [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate (CID 144607636) is [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate.
What is the SMILES notation for [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate?
The canonical SMILES for [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCSC.
What is the InChIKey of [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate?
The InChIKey is ZPCVCAUNZKUEAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)23-19(22)17(20)15-16-24-2/h17H,3-16,20H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate?
[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate has a molecular weight of 359.58 g/mol, XLogP of 4.84, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate is sourced from PubChem (CID 144607636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).