tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate

C23H33F3N2O7S — CID 58999659

IUPACtert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CO)NC(=O)[C@H](CC1CCCC1)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H33F3N2O7S/c1-22(2,3)35-20(30)12-16(14-29)27-21(31)19(11-15-7-4-5-8-15)28-36(32,33)18-10-6-9-17(13-18)34-23(24,25)26/h6,9-10,13,15-16,19,28-29H,4-5,7-8,11-12,14H2,1-3H3,(H,27,31)/t16-,19-/m0/s1
InChIKeyXJRDROWNGSDNPH-LPHOPBHVSA-N
MW538.59 g/mol
LogP3.02
Rot. Bonds11

About tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate

tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate (PubChem CID 58999659) has the molecular formula C23H33F3N2O7S and a molecular weight of 538.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate
PubChem CID58999659
Molecular FormulaC23H33F3N2O7S
Molecular Weight538.59 g/mol
Exact Mass538.20
IUPAC Nametert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CO)NC(=O)[C@H](CC1CCCC1)NS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H33F3N2O7S/c1-22(2,3)35-20(30)12-16(14-29)27-21(31)19(11-15-7-4-5-8-15)28-36(32,33)18-10-6-9-17(13-18)34-23(24,25)26/h6,9-10,13,15-16,19,28-29H,4-5,7-8,11-12,14H2,1-3H3,(H,27,31)/t16-,19-/m0/s1
InChIKeyXJRDROWNGSDNPH-LPHOPBHVSA-N
XLogP3.02
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate with MolForge

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Related Compounds

4-[[3-cyclopentyl-3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 174517523
(3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid
CID 87783108
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 60726679
N-(1-hydroxypentan-3-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 115755279
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 119981759
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
2-methyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 61263224
3-cyclopropyl-N-hydroxy-2-[(3-methylphenyl)sulfonylamino]propanamide
CID 10086045
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
(2R)-2-[(3-ethoxyphenyl)sulfonylamino]-3-hydroxy-N-methylpropanamide
CID 124742237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate (CID 58999659) is tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate is CC(C)(C)OC(=O)C[C@@H](CO)NC(=O)[C@H](CC1CCCC1)NS(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate?
The InChIKey is XJRDROWNGSDNPH-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H33F3N2O7S/c1-22(2,3)35-20(30)12-16(14-29)27-21(31)19(11-15-7-4-5-8-15)28-36(32,33)18-10-6-9-17(13-18)34-23(24,25)26/h6,9-10,13,15-16,19,28-29H,4-5,7-8,11-12,14H2,1-3H3,(H,27,31)/t16-,19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate?
tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate has a molecular weight of 538.59 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate is sourced from PubChem (CID 58999659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).