[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C20H34N3O2S+ — CID 8814420

IUPAC[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCC[C@@H](C)N(C(=O)C[NH+](C)CC(=O)Nc1ccccc1SC)[C@H](C)CC
InChIInChI=1S/C20H33N3O2S/c1-7-15(3)23(16(4)8-2)20(25)14-22(5)13-19(24)21-17-11-9-10-12-18(17)26-6/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,21,24)/p+1/t15-,16-/m1/s1
InChIKeyIJHRQAGSLHMXKR-HZPDHXFCSA-O
MW380.58 g/mol
LogP2.29
Rot. Bonds10

About [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 8814420) has the molecular formula C20H34N3O2S+ and a molecular weight of 380.58 g/mol. Its IUPAC name is [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID8814420
Molecular FormulaC20H34N3O2S+
Molecular Weight380.58 g/mol
Exact Mass380.24
IUPAC Name[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCC[C@@H](C)N(C(=O)C[NH+](C)CC(=O)Nc1ccccc1SC)[C@H](C)CC
InChIInChI=1S/C20H33N3O2S/c1-7-15(3)23(16(4)8-2)20(25)14-22(5)13-19(24)21-17-11-9-10-12-18(17)26-6/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,21,24)/p+1/t15-,16-/m1/s1
InChIKeyIJHRQAGSLHMXKR-HZPDHXFCSA-O
XLogP2.29
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
CID 8558970
methyl-[2-[(4-methylphenyl)methyl-propylamino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8813949
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
2-(4-ethoxyphenoxy)ethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104944
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
CID 8815031
[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814361
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8813258

Frequently Asked Questions

What is the IUPAC name of [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 8814420) is [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CC[C@@H](C)N(C(=O)C[NH+](C)CC(=O)Nc1ccccc1SC)[C@H](C)CC.
What is the InChIKey of [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is IJHRQAGSLHMXKR-HZPDHXFCSA-O. The full InChI is InChI=1S/C20H33N3O2S/c1-7-15(3)23(16(4)8-2)20(25)14-22(5)13-19(24)21-17-11-9-10-12-18(17)26-6/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,21,24)/p+1/t15-,16-/m1/s1.
What are the key properties of [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 380.58 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8814420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).