tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride

C19H40ClNO2S — CID 139632808

IUPACtetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
SMILESCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C19H39NO2S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-19(21)18(20)15-17-23-2;/h18H,3-17,20H2,1-2H3;1H/t18-;/m0./s1
InChIKeyIRXXFARLNVBMTJ-FERBBOLQSA-N
MW382.05 g/mol
LogP5.73
Rot. Bonds17

About tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride

tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 139632808) has the molecular formula C19H40ClNO2S and a molecular weight of 382.05 g/mol. Its IUPAC name is tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Nametetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
PubChem CID139632808
Molecular FormulaC19H40ClNO2S
Molecular Weight382.05 g/mol
Exact Mass381.25
IUPAC Nametetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
SMILESCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C19H39NO2S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-19(21)18(20)15-17-23-2;/h18H,3-17,20H2,1-2H3;1H/t18-;/m0./s1
InChIKeyIRXXFARLNVBMTJ-FERBBOLQSA-N
XLogP5.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.05
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
heptyl (2R)-2-aminopentanoate
CID 107565724
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61302105
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate
CID 144607636
hexyl 2-amino-4-methoxybutanoate
CID 62478651
dihexyl (2R)-2-aminopentanedioate
CID 87498981

Frequently Asked Questions

What is the IUPAC name of tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (CID 139632808) is tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is CCCCCCCCCCCCCCOC(=O)[C@@H](N)CCSC.Cl.
What is the InChIKey of tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The InChIKey is IRXXFARLNVBMTJ-FERBBOLQSA-N. The full InChI is InChI=1S/C19H39NO2S.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-22-19(21)18(20)15-17-23-2;/h18H,3-17,20H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 382.05 g/mol, XLogP of 5.73, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 139632808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).