[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C14H21N2O3S+ — CID 9198856

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C14H20N2O3S/c1-4-19-14(18)15-13(17)10-16(2)9-11-5-7-12(20-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,15,17,18)/p+1
InChIKeyKADQRJDEQJPKJM-UHFFFAOYSA-O
MW297.40 g/mol
LogP0.70
Rot. Bonds6

About [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 9198856) has the molecular formula C14H21N2O3S+ and a molecular weight of 297.40 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID9198856
Molecular FormulaC14H21N2O3S+
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C14H20N2O3S/c1-4-19-14(18)15-13(17)10-16(2)9-11-5-7-12(20-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,15,17,18)/p+1
InChIKeyKADQRJDEQJPKJM-UHFFFAOYSA-O
XLogP0.70
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699452
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595346
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594679
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8005973
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
ethyl N-[2-[ethyl-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]amino]acetyl]carbamate
CID 8792343
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 9198856) is [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CCOC(=O)NC(=O)C[NH+](C)Cc1ccc(SC)cc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is KADQRJDEQJPKJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O3S/c1-4-19-14(18)15-13(17)10-16(2)9-11-5-7-12(20-3)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,15,17,18)/p+1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 297.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 9198856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).