[(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate

C29H32N2O5S — CID 101243319

IUPAC[(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate
SMILESCC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N2O5S/c1-23-15-17-27(18-16-23)37(34,35)30-28(21-25-11-5-3-6-12-25)29(33)31(19-9-10-20-36-24(2)32)22-26-13-7-4-8-14-26/h3-18,28,30H,19-22H2,1-2H3/b10-9+/t28-/m0/s1
InChIKeySMDNYLDYUYGCIO-MIHSOZJOSA-N
MW520.65 g/mol
LogP4.03
Rot. Bonds12

About [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate

[(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate (PubChem CID 101243319) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate
PubChem CID101243319
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name[(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate
SMILESCC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H32N2O5S/c1-23-15-17-27(18-16-23)37(34,35)30-28(21-25-11-5-3-6-12-25)29(33)31(19-9-10-20-36-24(2)32)22-26-13-7-4-8-14-26/h3-18,28,30H,19-22H2,1-2H3/b10-9+/t28-/m0/s1
InChIKeySMDNYLDYUYGCIO-MIHSOZJOSA-N
XLogP4.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-N,N-dibenzyl-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30143310
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43889202
(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862990
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate?
The IUPAC name of [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate (CID 101243319) is [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate.
What is the SMILES notation for [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate?
The canonical SMILES for [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate is CC(=O)OC/C=C/CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate?
The InChIKey is SMDNYLDYUYGCIO-MIHSOZJOSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-23-15-17-27(18-16-23)37(34,35)30-28(21-25-11-5-3-6-12-25)29(33)31(19-9-10-20-36-24(2)32)22-26-13-7-4-8-14-26/h3-18,28,30H,19-22H2,1-2H3/b10-9+/t28-/m0/s1.
What are the key properties of [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate?
[(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate has a molecular weight of 520.65 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[benzyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]but-2-enyl] acetate is sourced from PubChem (CID 101243319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).