methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate

C19H22N2O3S — CID 119775577

IUPACmethyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(NC(=O)Cc2ccc(N)cc2)c1
InChIInChI=1S/C19H22N2O3S/c1-24-19(23)9-10-25-13-15-3-2-4-17(11-15)21-18(22)12-14-5-7-16(20)8-6-14/h2-8,11H,9-10,12-13,20H2,1H3,(H,21,22)
InChIKeyVPOHTMBUBMULRK-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.25
Rot. Bonds8

About methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate

methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate (PubChem CID 119775577) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
PubChem CID119775577
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namemethyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1cccc(NC(=O)Cc2ccc(N)cc2)c1
InChIInChI=1S/C19H22N2O3S/c1-24-19(23)9-10-25-13-15-3-2-4-17(11-15)21-18(22)12-14-5-7-16(20)8-6-14/h2-8,11H,9-10,12-13,20H2,1H3,(H,21,22)
InChIKeyVPOHTMBUBMULRK-UHFFFAOYSA-N
XLogP3.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate with MolForge

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Related Compounds

methyl 3-[[3-[(5-amino-2-methylbenzoyl)amino]phenyl]methylsulfanyl]propanoate
CID 120631083
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
methyl 3-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120931275
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
methyl 3-[[3-[(4-hydroxypyrrolidine-2-carbonyl)amino]phenyl]methylsulfanyl]propanoate
CID 119775589
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
methyl 2-[[3-[4-(methylamino)butanoylamino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 119775526
methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
methyl 3-[(4-amino-2-methoxyphenyl)methylsulfanyl]propanoate
CID 114112310
3-[[2-(4-aminophenyl)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54795721

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate (CID 119775577) is methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(NC(=O)Cc2ccc(N)cc2)c1.
What is the InChIKey of methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate?
The InChIKey is VPOHTMBUBMULRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-24-19(23)9-10-25-13-15-3-2-4-17(11-15)21-18(22)12-14-5-7-16(20)8-6-14/h2-8,11H,9-10,12-13,20H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate?
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate has a molecular weight of 358.46 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 119775577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).