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

C22H30N3O2S+ — CID 2128190

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C22H29N3O2S/c1-5-16(2)17-10-6-7-11-18(17)23-21(26)14-25(3)15-22(27)24-19-12-8-9-13-20(19)28-4/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)(H,24,27)/p+1/t16-/m1/s1
InChIKeyISHFCLFRCOONAQ-MRXNPFEDSA-O
MW400.57 g/mol
LogP3.01
Rot. Bonds9

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

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 2128190) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID2128190
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C22H29N3O2S/c1-5-16(2)17-10-6-7-11-18(17)23-21(26)14-25(3)15-22(27)24-19-12-8-9-13-20(19)28-4/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)(H,24,27)/p+1/t16-/m1/s1
InChIKeyISHFCLFRCOONAQ-MRXNPFEDSA-O
XLogP3.01
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9222089
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 9167151
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
(4-bromophenyl)methyl-[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methylazanium
CID 9040266
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
CID 8815031
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
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 2128190) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CC[C@@H](C)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is ISHFCLFRCOONAQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-5-16(2)17-10-6-7-11-18(17)23-21(26)14-25(3)15-22(27)24-19-12-8-9-13-20(19)28-4/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)(H,24,27)/p+1/t16-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 2128190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).