2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid

C28H29F4N3O6S — CID 87707667

IUPAC2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid
SMILESNc1cc(C[C@H](NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccc(C(F)(F)F)cc2)ccc1OC(F)C(=O)O
InChIInChI=1S/C28H29F4N3O6S/c29-25(27(37)38)41-24-14-11-19(16-22(24)33)17-23(35-42(39,40)21-7-2-1-3-8-21)26(36)34-15-5-4-6-18-9-12-20(13-10-18)28(30,31)32/h1-3,7-14,16,23,25,35H,4-6,15,17,33H2,(H,34,36)(H,37,38)/t23-,25?/m0/s1
InChIKeyFKFDMADZQLOYIA-LFQPHHBNSA-N
MW611.61 g/mol
LogP4.08
Rot. Bonds14

About 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid

2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid (PubChem CID 87707667) has the molecular formula C28H29F4N3O6S and a molecular weight of 611.61 g/mol. Its IUPAC name is 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid
PubChem CID87707667
Molecular FormulaC28H29F4N3O6S
Molecular Weight611.61 g/mol
Exact Mass611.17
IUPAC Name2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid
SMILESNc1cc(C[C@H](NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccc(C(F)(F)F)cc2)ccc1OC(F)C(=O)O
InChIInChI=1S/C28H29F4N3O6S/c29-25(27(37)38)41-24-14-11-19(16-22(24)33)17-23(35-42(39,40)21-7-2-1-3-8-21)26(36)34-15-5-4-6-18-9-12-20(13-10-18)28(30,31)32/h1-3,7-14,16,23,25,35H,4-6,15,17,33H2,(H,34,36)(H,37,38)/t23-,25?/m0/s1
InChIKeyFKFDMADZQLOYIA-LFQPHHBNSA-N
XLogP4.08
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.61
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid?
The IUPAC name of 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid (CID 87707667) is 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid.
What is the SMILES notation for 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid?
The canonical SMILES for 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid is Nc1cc(C[C@H](NS(=O)(=O)c2ccccc2)C(=O)NCCCCc2ccc(C(F)(F)F)cc2)ccc1OC(F)C(=O)O.
What is the InChIKey of 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid?
The InChIKey is FKFDMADZQLOYIA-LFQPHHBNSA-N. The full InChI is InChI=1S/C28H29F4N3O6S/c29-25(27(37)38)41-24-14-11-19(16-22(24)33)17-23(35-42(39,40)21-7-2-1-3-8-21)26(36)34-15-5-4-6-18-9-12-20(13-10-18)28(30,31)32/h1-3,7-14,16,23,25,35H,4-6,15,17,33H2,(H,34,36)(H,37,38)/t23-,25?/m0/s1.
What are the key properties of 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid?
2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid has a molecular weight of 611.61 g/mol, XLogP of 4.08, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[4-[4-(trifluoromethyl)phenyl]butylamino]propyl]phenoxy]-2-fluoroacetic acid is sourced from PubChem (CID 87707667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).