dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride

C15H21ClN2O5S — CID 119263120

IUPACdimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)[C@@H](N)CCSC)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C15H20N2O5S.ClH/c1-21-14(19)9-6-10(15(20)22-2)8-11(7-9)17-13(18)12(16)4-5-23-3;/h6-8,12H,4-5,16H2,1-3H3,(H,17,18);1H/t12-;/m0./s1
InChIKeyHIXCDFSEBGEHFD-YDALLXLXSA-N
MW376.86 g/mol
LogP1.70
Rot. Bonds7

About dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119263120) has the molecular formula C15H21ClN2O5S and a molecular weight of 376.86 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID119263120
Molecular FormulaC15H21ClN2O5S
Molecular Weight376.86 g/mol
Exact Mass376.09
IUPAC Namedimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)[C@@H](N)CCSC)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C15H20N2O5S.ClH/c1-21-14(19)9-6-10(15(20)22-2)8-11(7-9)17-13(18)12(16)4-5-23-3;/h6-8,12H,4-5,16H2,1-3H3,(H,17,18);1H/t12-;/m0./s1
InChIKeyHIXCDFSEBGEHFD-YDALLXLXSA-N
XLogP1.70
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride with MolForge

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Related Compounds

methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263133
methyl 3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-chlorobenzoate
CID 104907294
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119344109
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride (CID 119263120) is dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(NC(=O)[C@@H](N)CCSC)cc(C(=O)OC)c1.Cl.
What is the InChIKey of dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is HIXCDFSEBGEHFD-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20N2O5S.ClH/c1-21-14(19)9-6-10(15(20)22-2)8-11(7-9)17-13(18)12(16)4-5-23-3;/h6-8,12H,4-5,16H2,1-3H3,(H,17,18);1H/t12-;/m0./s1.
What are the key properties of dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 376.86 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119263120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).