[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C16H26N3O2S+ — CID 8595346

IUPAC[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCNC(=O)[C@@H](C)NC(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C16H25N3O2S/c1-5-17-16(21)12(2)18-15(20)11-19(3)10-13-6-8-14(22-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,17,21)(H,18,20)/p+1/t12-/m1/s1
InChIKeyMNAJZBRTQZEDHR-GFCCVEGCSA-O
MW324.47 g/mol
LogP0.06
Rot. Bonds8

About [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8595346) has the molecular formula C16H26N3O2S+ and a molecular weight of 324.47 g/mol. Its IUPAC name is [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8595346
Molecular FormulaC16H26N3O2S+
Molecular Weight324.47 g/mol
Exact Mass324.17
IUPAC Name[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCCNC(=O)[C@@H](C)NC(=O)C[NH+](C)Cc1ccc(SC)cc1
InChIInChI=1S/C16H25N3O2S/c1-5-17-16(21)12(2)18-15(20)11-19(3)10-13-6-8-14(22-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,17,21)(H,18,20)/p+1/t12-/m1/s1
InChIKeyMNAJZBRTQZEDHR-GFCCVEGCSA-O
XLogP0.06
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Related Compounds

(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]azanium
CID 8793440
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
[2-(ethoxycarbonylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198856
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595300
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699452
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
(5-chloro-2-methoxyphenyl)methyl-[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 9137366
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8005973
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 11930201
N-(2-fluoroethyl)-2-[(4-methylsulfanylphenyl)methylcarbamoylamino]propanamide
CID 119051485

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8595346) is [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CCNC(=O)[C@@H](C)NC(=O)C[NH+](C)Cc1ccc(SC)cc1.
What is the InChIKey of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is MNAJZBRTQZEDHR-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H25N3O2S/c1-5-17-16(21)12(2)18-15(20)11-19(3)10-13-6-8-14(22-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,17,21)(H,18,20)/p+1/t12-/m1/s1.
What are the key properties of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 324.47 g/mol, XLogP of 0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8595346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).