methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride

C13H19ClN2O3S — CID 119266102

IUPACmethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](N)CCSC)c1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-18-13(17)9-4-3-5-10(8-9)15-12(16)11(14)6-7-19-2;/h3-5,8,11H,6-7,14H2,1-2H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyALSBIBRGFVADDH-MERQFXBCSA-N
MW318.83 g/mol
LogP1.91
Rot. Bonds6

About methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride

methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride (PubChem CID 119266102) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
PubChem CID119266102
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Namemethyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](N)CCSC)c1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-18-13(17)9-4-3-5-10(8-9)15-12(16)11(14)6-7-19-2;/h3-5,8,11H,6-7,14H2,1-2H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyALSBIBRGFVADDH-MERQFXBCSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride with MolForge

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263120
methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate
CID 62475767
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119269046
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propylbenzamide
CID 104907128
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
CID 119284401
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride (CID 119266102) is methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride is COC(=O)c1cccc(NC(=O)[C@@H](N)CCSC)c1.Cl.
What is the InChIKey of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride?
The InChIKey is ALSBIBRGFVADDH-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c1-18-13(17)9-4-3-5-10(8-9)15-12(16)11(14)6-7-19-2;/h3-5,8,11H,6-7,14H2,1-2H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride?
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 119266102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).