methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate

C14H20N2O3S — CID 43617765

IUPACmethyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C14H20N2O3S/c1-10-3-4-11(15)9-12(10)16-13(17)5-7-20-8-6-14(18)19-2/h3-4,9H,5-8,15H2,1-2H3,(H,16,17)
InChIKeyIDERTDLUDZCRQN-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.20
Rot. Bonds7

About methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate

methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate (PubChem CID 43617765) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
PubChem CID43617765
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C14H20N2O3S/c1-10-3-4-11(15)9-12(10)16-13(17)5-7-20-8-6-14(18)19-2/h3-4,9H,5-8,15H2,1-2H3,(H,16,17)
InChIKeyIDERTDLUDZCRQN-UHFFFAOYSA-N
XLogP2.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.20
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

N-(5-amino-2-methylphenyl)-3-(3-hydroxypropylsulfanyl)propanamide
CID 66114935
N-(5-amino-2-methylphenyl)-3-(2-methylbutylsulfanyl)propanamide
CID 107748913
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
methyl 2-[3-(5-amino-2-fluoroanilino)-3-oxopropyl]sulfanylacetate
CID 43617946
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
ethyl 2-[3-(4-amino-2-methoxyanilino)-3-oxopropyl]sulfanylacetate
CID 43618313
7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
N-(5-amino-2-methylphenyl)-4,4-dimethylpentanamide;hydrochloride
CID 120569223
N-(5-amino-2-methylphenyl)-3-propan-2-yloxypropanamide;hydrochloride
CID 120568425
N-(5-amino-2-methylphenyl)-4-ethoxybutanamide
CID 16793832
N-(5-amino-2-methylphenyl)-2-butylsulfanylacetamide
CID 43615751
N-(5-amino-2-methylphenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 66115840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate (CID 43617765) is methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate is COC(=O)CCSCCC(=O)Nc1cc(N)ccc1C.
What is the InChIKey of methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate?
The InChIKey is IDERTDLUDZCRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10-3-4-11(15)9-12(10)16-13(17)5-7-20-8-6-14(18)19-2/h3-4,9H,5-8,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate?
methyl 3-[3-(5-amino-2-methylanilino)-3-oxopropyl]sulfanylpropanoate has a molecular weight of 296.39 g/mol, XLogP of 2.20, 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-methylanilino)-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 43617765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).