[(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate

C19H28N2O5S — CID 100936967

IUPAC[(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O5S/c1-5-6-11-26-18(22)13-20-19(23)17(12-14(2)3)21-27(24,25)16-9-7-15(4)8-10-16/h5-10,14,17,21H,11-13H2,1-4H3,(H,20,23)/b6-5+/t17-/m0/s1
InChIKeyVZCXZEAYAFLHKZ-RTRPANQVSA-N
MW396.51 g/mol
LogP1.92
Rot. Bonds10

About [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate

[(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate (PubChem CID 100936967) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
PubChem CID100936967
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28N2O5S/c1-5-6-11-26-18(22)13-20-19(23)17(12-14(2)3)21-27(24,25)16-9-7-15(4)8-10-16/h5-10,14,17,21H,11-13H2,1-4H3,(H,20,23)/b6-5+/t17-/m0/s1
InChIKeyVZCXZEAYAFLHKZ-RTRPANQVSA-N
XLogP1.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168274001
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]pentan-2-yl]carbamate
CID 168289508
Diethyl 2-[({3-methyl-1-[(4-methylphenyl)sulfonyl]-2-aziridinyl}carbonyl)amino]malonate
CID 4987233
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 10861539
N-((2S)-1-oxo-1-(((tetrahydrofuran-2-yl)methyl)amino)propan-2-yl)-1-tosylpiperidine-4-carboxamide
CID 5389529
5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
(S)-3-methyl-2-(1-((2S,3S)-3-methyl-2-(4-methylphenylsulfonamido)pentanoyl)piperidine-4-carboxamido)butanoic acid
CID 663655
N~1~-(3-ethoxypropyl)-N~2~-[(4-methylphenyl)sulfonyl]alaninamide
CID 2954872
4-methyl-N-[3-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododecan-10-yl)butan-2-yl]benzenesulfonamide
CID 3095245
Ethyl 4-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperazine-1-carboxylate
CID 16250954
3-Methyl-2-(4-methylbenzenesulfonamido)-N-[3-(morpholin-4-YL)propyl]pentanamide
CID 20970535
N-(1-Formyl-3-methyl-butyl)-3-methyl-2-(toluene-4-sulfonylamino)-butyramide
CID 44381873

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
The IUPAC name of [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate (CID 100936967) is [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate is C/C=C/COC(=O)CNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
The InChIKey is VZCXZEAYAFLHKZ-RTRPANQVSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-6-11-26-18(22)13-20-19(23)17(12-14(2)3)21-27(24,25)16-9-7-15(4)8-10-16/h5-10,14,17,21H,11-13H2,1-4H3,(H,20,23)/b6-5+/t17-/m0/s1.
What are the key properties of [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate?
[(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate has a molecular weight of 396.51 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate is sourced from PubChem (CID 100936967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).