[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

C20H19ClF3N3O6S — CID 98417387

IUPAC[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H19ClF3N3O6S/c1-11(20(30)25-10-16(28)27-15-7-6-14(22)18(23)19(15)24)33-17(29)8-9-26-34(31,32)13-4-2-12(21)3-5-13/h2-7,11,26H,8-10H2,1H3,(H,25,30)(H,27,28)/t11-/m0/s1
InChIKeyNKFRLSMUNIMRSI-NSHDSACASA-N
MW521.90 g/mol
LogP2.11
Rot. Bonds10

About [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 98417387) has the molecular formula C20H19ClF3N3O6S and a molecular weight of 521.90 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID98417387
Molecular FormulaC20H19ClF3N3O6S
Molecular Weight521.90 g/mol
Exact Mass521.06
IUPAC Name[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H19ClF3N3O6S/c1-11(20(30)25-10-16(28)27-15-7-6-14(22)18(23)19(15)24)33-17(29)8-9-26-34(31,32)13-4-2-12(21)3-5-13/h2-7,11,26H,8-10H2,1H3,(H,25,30)(H,27,28)/t11-/m0/s1
InChIKeyNKFRLSMUNIMRSI-NSHDSACASA-N
XLogP2.11
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.90
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738907
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-pyridin-4-ylbutanoate
CID 71846933
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55423916
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 55322337
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55315455
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
(2S)-2-(2,5-dichlorophenoxy)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 40811109
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42979813
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (CID 98417387) is [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is NKFRLSMUNIMRSI-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClF3N3O6S/c1-11(20(30)25-10-16(28)27-15-7-6-14(22)18(23)19(15)24)33-17(29)8-9-26-34(31,32)13-4-2-12(21)3-5-13/h2-7,11,26H,8-10H2,1H3,(H,25,30)(H,27,28)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
[(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 521.90 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 98417387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).