N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

C20H32N3O4S+ — CID 8528670

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)N(C(=O)C[NH+]1CCN(c2ccccc2O)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O4S/c1-3-16(2)23(17-8-13-28(26,27)15-17)20(25)14-21-9-11-22(12-10-21)18-6-4-5-7-19(18)24/h4-7,16-17,24H,3,8-15H2,1-2H3/p+1/t16-,17-/m0/s1
InChIKeyKOGGDSOLJBGNIZ-IRXDYDNUSA-O
MW410.56 g/mol
LogP-0.09
Rot. Bonds6

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8528670) has the molecular formula C20H32N3O4S+ and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8528670
Molecular FormulaC20H32N3O4S+
Molecular Weight410.56 g/mol
Exact Mass410.21
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCC[C@H](C)N(C(=O)C[NH+]1CCN(c2ccccc2O)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H31N3O4S/c1-3-16(2)23(17-8-13-28(26,27)15-17)20(25)14-21-9-11-22(12-10-21)18-6-4-5-7-19(18)24/h4-7,16-17,24H,3,8-15H2,1-2H3/p+1/t16-,17-/m0/s1
InChIKeyKOGGDSOLJBGNIZ-IRXDYDNUSA-O
XLogP-0.09
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 9029659
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795593
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485929
N-[(2R)-butan-2-yl]-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 25329385
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647056
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 9027639
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558376

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8528670) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is CC[C@H](C)N(C(=O)C[NH+]1CCN(c2ccccc2O)CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is KOGGDSOLJBGNIZ-IRXDYDNUSA-O. The full InChI is InChI=1S/C20H31N3O4S/c1-3-16(2)23(17-8-13-28(26,27)15-17)20(25)14-21-9-11-22(12-10-21)18-6-4-5-7-19(18)24/h4-7,16-17,24H,3,8-15H2,1-2H3/p+1/t16-,17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 410.56 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8528670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).