methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate

C19H22N2O3S — CID 120631083

IUPACmethyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(NC(=O)c2cc(N)ccc2C)c1
InChIInChI=1S/C19H22N2O3S/c1-13-6-7-15(20)11-17(13)19(23)21-16-5-3-4-14(10-16)12-25-9-8-18(22)24-2/h3-7,10-11H,8-9,12,20H2,1-2H3,(H,21,23)
InChIKeyNYCWRXZYKXNJAT-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.63
Rot. Bonds7

About methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate

methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate (PubChem CID 120631083) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate
PubChem CID120631083
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(NC(=O)c2cc(N)ccc2C)c1
InChIInChI=1S/C19H22N2O3S/c1-13-6-7-15(20)11-17(13)19(23)21-16-5-3-4-14(10-16)12-25-9-8-18(22)24-2/h3-7,10-11H,8-9,12,20H2,1-2H3,(H,21,23)
InChIKeyNYCWRXZYKXNJAT-UHFFFAOYSA-N
XLogP3.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
5-amino-2-methyl-N-[3-(propan-2-yloxymethyl)phenyl]benzamide
CID 120626212
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
2-hydroxy-3-[[3-[(3-methoxy-3-oxopropyl)sulfanylmethyl]phenyl]carbamoylamino]-2-methylpropanoic acid
CID 122079452
methyl 3-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 119775578
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
5-amino-N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-methylbenzamide
CID 120632747
methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
CID 119775589
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
CID 43617765
5-amino-N-(3-butoxyphenyl)-2-methylbenzamide;hydrochloride
CID 120625137
5-amino-2-fluoro-N-[3-(methoxymethyl)phenyl]-3-methylbenzamide
CID 103296273

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate (CID 120631083) is methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(NC(=O)c2cc(N)ccc2C)c1.
What is the InChIKey of methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate?
The InChIKey is NYCWRXZYKXNJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-6-7-15(20)11-17(13)19(23)21-16-5-3-4-14(10-16)12-25-9-8-18(22)24-2/h3-7,10-11H,8-9,12,20H2,1-2H3,(H,21,23).
What are the key properties of methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate?
methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate has a molecular weight of 358.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 120631083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).