methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride

C13H20ClNO2S — CID 56777111

IUPACmethyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](CCSC)NCc1ccccc1.Cl
InChIInChI=1S/C13H19NO2S.ClH/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11;/h3-7,12,14H,8-10H2,1-2H3;1H/t12-;/m1./s1
InChIKeyPELBNOHMQZOBAL-UTONKHPSSA-N
MW289.83 g/mol
LogP2.49
Rot. Bonds7

About methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride

methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride (PubChem CID 56777111) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
PubChem CID56777111
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Namemethyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](CCSC)NCc1ccccc1.Cl
InChIInChI=1S/C13H19NO2S.ClH/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11;/h3-7,12,14H,8-10H2,1-2H3;1H/t12-;/m1./s1
InChIKeyPELBNOHMQZOBAL-UTONKHPSSA-N
XLogP2.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
dimethyl 2-(benzylamino)hexanedioate
CID 46910884
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
dimethyl 2-(benzylamino)propanedioate
CID 562185
2-[[4-(N-ethylanilino)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563028
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride (CID 56777111) is methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride is COC(=O)[C@@H](CCSC)NCc1ccccc1.Cl.
What is the InChIKey of methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride?
The InChIKey is PELBNOHMQZOBAL-UTONKHPSSA-N. The full InChI is InChI=1S/C13H19NO2S.ClH/c1-16-13(15)12(8-9-17-2)14-10-11-6-4-3-5-7-11;/h3-7,12,14H,8-10H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride?
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride has a molecular weight of 289.83 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 56777111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).