methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride

C19H23ClN2O3S — CID 120630951

IUPACmethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)c1cc(N)ccc1C)c1ccc(SC)cc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-12-4-7-14(20)10-16(12)19(23)21-17(11-18(22)24-2)13-5-8-15(25-3)9-6-13;/h4-10,17H,11,20H2,1-3H3,(H,21,23);1H
InChIKeyJXAJATUKPOWIJL-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.76
Rot. Bonds6

About methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride

methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride (PubChem CID 120630951) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
PubChem CID120630951
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Namemethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(NC(=O)c1cc(N)ccc1C)c1ccc(SC)cc1.Cl
InChIInChI=1S/C19H22N2O3S.ClH/c1-12-4-7-14(20)10-16(12)19(23)21-17(11-18(22)24-2)13-5-8-15(25-3)9-6-13;/h4-10,17H,11,20H2,1-3H3,(H,21,23);1H
InChIKeyJXAJATUKPOWIJL-UHFFFAOYSA-N
XLogP3.76
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 120626395
propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
CID 55532937
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 119318307
methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate
CID 95298795
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
methyl 3-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]-3-phenylpropanoate
CID 17483777
methyl 2-[(5-amino-2-methylbenzoyl)amino]acetate
CID 61291717
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
5-amino-N-[1-(2-methoxyphenyl)-3-methylbutyl]-2-methylbenzamide;hydrochloride
CID 120638250

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride (CID 120630951) is methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride is COC(=O)CC(NC(=O)c1cc(N)ccc1C)c1ccc(SC)cc1.Cl.
What is the InChIKey of methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
The InChIKey is JXAJATUKPOWIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.ClH/c1-12-4-7-14(20)10-16(12)19(23)21-17(11-18(22)24-2)13-5-8-15(25-3)9-6-13;/h4-10,17H,11,20H2,1-3H3,(H,21,23);1H.
What are the key properties of methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride?
methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride has a molecular weight of 394.92 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2-methylbenzoyl)amino]-3-(4-methylsulfanylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 120630951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).