[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

C19H30N2O5S — CID 55927975

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30N2O5S/c1-14(2)11-21(12-15(3)4)18(22)13-26-19(23)16(5)20-27(24,25)17-9-7-6-8-10-17/h6-10,14-16,20H,11-13H2,1-5H3/t16-/m0/s1
InChIKeyNTAFSFRPPWDKLT-INIZCTEOSA-N
MW398.53 g/mol
LogP2.04
Rot. Bonds10

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55927975) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55927975
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30N2O5S/c1-14(2)11-21(12-15(3)4)18(22)13-26-19(23)16(5)20-27(24,25)17-9-7-6-8-10-17/h6-10,14-16,20H,11-13H2,1-5H3/t16-/m0/s1
InChIKeyNTAFSFRPPWDKLT-INIZCTEOSA-N
XLogP2.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565546
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326562
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55936254
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928421
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927206
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (CID 55927975) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is CC(C)CN(CC(C)C)C(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is NTAFSFRPPWDKLT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-14(2)11-21(12-15(3)4)18(22)13-26-19(23)16(5)20-27(24,25)17-9-7-6-8-10-17/h6-10,14-16,20H,11-13H2,1-5H3/t16-/m0/s1.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 398.53 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55927975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).