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

C9H20ClNO2S — CID 139951109

IUPACbutyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
SMILESCCCCOC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C9H19NO2S.ClH/c1-3-4-6-12-9(11)8(10)5-7-13-2;/h8H,3-7,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeyBIDPHTNMUXUECE-QRPNPIFTSA-N
MW241.78 g/mol
LogP1.83
Rot. Bonds7

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

butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 139951109) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Namebutyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
PubChem CID139951109
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC Namebutyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
SMILESCCCCOC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C9H19NO2S.ClH/c1-3-4-6-12-9(11)8(10)5-7-13-2;/h8H,3-7,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeyBIDPHTNMUXUECE-QRPNPIFTSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61302105
2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
2-(diethylamino)ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 175942177
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87305409
amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride (CID 139951109) is butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is CCCCOC(=O)[C@@H](N)CCSC.Cl.
What is the InChIKey of butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
The InChIKey is BIDPHTNMUXUECE-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H19NO2S.ClH/c1-3-4-6-12-9(11)8(10)5-7-13-2;/h8H,3-7,10H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride?
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 241.78 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 139951109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).