(3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid

C20H25F3N2O7S — CID 87783108

IUPAC(3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)N(NS(=O)(=O)c1cccc(OC(F)(F)F)c1)C(=O)CCC1CCCCC1
InChIInChI=1S/C20H25F3N2O7S/c21-20(22,23)32-16-7-4-8-17(12-16)33(30,31)24-25(15(13-26)11-19(28)29)18(27)10-9-14-5-2-1-3-6-14/h4,7-8,12-15,24H,1-3,5-6,9-11H2,(H,28,29)/t15-/m0/s1
InChIKeyZTWSSBGKKTYKBP-HNNXBMFYSA-N
MW494.49 g/mol
LogP3.01
Rot. Bonds11

About (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid

(3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid (PubChem CID 87783108) has the molecular formula C20H25F3N2O7S and a molecular weight of 494.49 g/mol. Its IUPAC name is (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid
PubChem CID87783108
Molecular FormulaC20H25F3N2O7S
Molecular Weight494.49 g/mol
Exact Mass494.13
IUPAC Name(3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)N(NS(=O)(=O)c1cccc(OC(F)(F)F)c1)C(=O)CCC1CCCCC1
InChIInChI=1S/C20H25F3N2O7S/c21-20(22,23)32-16-7-4-8-17(12-16)33(30,31)24-25(15(13-26)11-19(28)29)18(27)10-9-14-5-2-1-3-6-14/h4,7-8,12-15,24H,1-3,5-6,9-11H2,(H,28,29)/t15-/m0/s1
InChIKeyZTWSSBGKKTYKBP-HNNXBMFYSA-N
XLogP3.01
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-hydroxybutanoate
CID 58999659
4-[[3-cyclopentyl-3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 174517523
3-cyclohexyl-N-(3-fluorophenyl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 166763737
2-cyclohexyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971407
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 120723484
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 60726679
3-cyclohexylpropanoyl chloride;3-fluorosulfonylbenzoyl chloride;trans-(1R,2R)-cyclobutane-1,2-dicarboxylic acid;3-(trifluoromethoxy)benzoyl chloride;2-(trifluoromethyl)benzoyl chloride;hydrochloride
CID 173272559
N-cyclopentyl-N-methyl-3-(trifluoromethoxy)benzenesulfonamide
CID 112812725
2-methyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 61263224
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(trifluoromethoxy)benzenesulfonamide
CID 119981759
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid (CID 87783108) is (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)N(NS(=O)(=O)c1cccc(OC(F)(F)F)c1)C(=O)CCC1CCCCC1.
What is the InChIKey of (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid?
The InChIKey is ZTWSSBGKKTYKBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25F3N2O7S/c21-20(22,23)32-16-7-4-8-17(12-16)33(30,31)24-25(15(13-26)11-19(28)29)18(27)10-9-14-5-2-1-3-6-14/h4,7-8,12-15,24H,1-3,5-6,9-11H2,(H,28,29)/t15-/m0/s1.
What are the key properties of (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid?
(3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid has a molecular weight of 494.49 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-cyclohexylpropanoyl-[[3-(trifluoromethoxy)phenyl]sulfonylamino]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87783108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).