[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium

C19H33N4O4S+ — CID 9393890

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C19H32N4O4S/c1-6-14(4)21-19(25)22-18(24)13-20-15(5)16-9-11-17(12-10-16)28(26,27)23(7-2)8-3/h9-12,14-15,20H,6-8,13H2,1-5H3,(H2,21,22,24,25)/p+1/t14-,15-/m0/s1
InChIKeyQNFQFYFGHHZBPN-GJZGRUSLSA-O
MW413.56 g/mol
LogP0.97
Rot. Bonds10

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium (PubChem CID 9393890) has the molecular formula C19H33N4O4S+ and a molecular weight of 413.56 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
PubChem CID9393890
Molecular FormulaC19H33N4O4S+
Molecular Weight413.56 g/mol
Exact Mass413.22
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
SMILESCC[C@H](C)NC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C19H32N4O4S/c1-6-14(4)21-19(25)22-18(24)13-20-15(5)16-9-11-17(12-10-16)28(26,27)23(7-2)8-3/h9-12,14-15,20H,6-8,13H2,1-5H3,(H2,21,22,24,25)/p+1/t14-,15-/m0/s1
InChIKeyQNFQFYFGHHZBPN-GJZGRUSLSA-O
XLogP0.97
TPSA112.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium with MolForge

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Related Compounds

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897926
[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8649883
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9394045
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium
CID 9394040
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9394051
N-butan-2-yl-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 4301159
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8651026
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001563
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]azanium
CID 9001565
2-[(4-butan-2-ylphenyl)sulfonyl-ethylamino]-N-propan-2-ylacetamide
CID 42912907
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]azanium
CID 9393814
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium (CID 9393890) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium is CC[C@H](C)NC(=O)NC(=O)C[NH2+][C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
The InChIKey is QNFQFYFGHHZBPN-GJZGRUSLSA-O. The full InChI is InChI=1S/C19H32N4O4S/c1-6-14(4)21-19(25)22-18(24)13-20-15(5)16-9-11-17(12-10-16)28(26,27)23(7-2)8-3/h9-12,14-15,20H,6-8,13H2,1-5H3,(H2,21,22,24,25)/p+1/t14-,15-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium has a molecular weight of 413.56 g/mol, XLogP of 0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]azanium is sourced from PubChem (CID 9393890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).