3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

C25H30N2O6S — CID 55926706

IUPAC3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC=Cc1ccccc1
InChIInChI=1S/C25H30N2O6S/c1-19(2)23(25(29)33-15-7-10-20-8-4-3-5-9-20)26-24(28)21-11-6-12-22(18-21)34(30,31)27-13-16-32-17-14-27/h3-12,18-19,23H,13-17H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyNQHASZOCIPIPDR-QHCPKHFHSA-N
MW486.59 g/mol
LogP2.72
Rot. Bonds9

About 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 55926706) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
PubChem CID55926706
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC=Cc1ccccc1
InChIInChI=1S/C25H30N2O6S/c1-19(2)23(25(29)33-15-7-10-20-8-4-3-5-9-20)26-24(28)21-11-6-12-22(18-21)34(30,31)27-13-16-32-17-14-27/h3-12,18-19,23H,13-17H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeyNQHASZOCIPIPDR-QHCPKHFHSA-N
XLogP2.72
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55934943
[2-oxo-2-(prop-2-enylamino)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925709
(4-methoxyphenyl)methyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 16577345
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 40942054
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55925971
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 4841696
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 92787226
N-[(2S)-1-[(2-hydroxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929660
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (CID 55926706) is 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is NQHASZOCIPIPDR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-19(2)23(25(29)33-15-7-10-20-8-4-3-5-9-20)26-24(28)21-11-6-12-22(18-21)34(30,31)27-13-16-32-17-14-27/h3-12,18-19,23H,13-17H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 486.59 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 55926706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).