methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride

C8H17ClN2O3S — CID 155819620

IUPACmethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C8H16N2O3S.ClH/c1-13-7(11)5-10-8(12)6(9)3-4-14-2;/h6H,3-5,9H2,1-2H3,(H,10,12);1H/t6-;/m0./s1
InChIKeyZRIGDVOAHHRKRJ-RGMNGODLSA-N
MW256.75 g/mol
LogP-0.22
Rot. Bonds6

About methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride

methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride (PubChem CID 155819620) has the molecular formula C8H17ClN2O3S and a molecular weight of 256.75 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride
PubChem CID155819620
Molecular FormulaC8H17ClN2O3S
Molecular Weight256.75 g/mol
Exact Mass256.06
IUPAC Namemethyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride
SMILESCOC(=O)CNC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C8H16N2O3S.ClH/c1-13-7(11)5-10-8(12)6(9)3-4-14-2;/h6H,3-5,9H2,1-2H3,(H,10,12);1H/t6-;/m0./s1
InChIKeyZRIGDVOAHHRKRJ-RGMNGODLSA-N
XLogP-0.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride (CID 155819620) is methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride is COC(=O)CNC(=O)[C@@H](N)CCSC.Cl.
What is the InChIKey of methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride?
The InChIKey is ZRIGDVOAHHRKRJ-RGMNGODLSA-N. The full InChI is InChI=1S/C8H16N2O3S.ClH/c1-13-7(11)5-10-8(12)6(9)3-4-14-2;/h6H,3-5,9H2,1-2H3,(H,10,12);1H/t6-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride?
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride has a molecular weight of 256.75 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetate;hydrochloride is sourced from PubChem (CID 155819620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).