(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C26H16BrF6NO7 — CID 126388683

IUPAC(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H16BrF6NO7/c27-17-7-9-18(10-8-17)34-21(35)19(40-23(38)13-3-1-5-15(11-13)25(28,29)30)20(22(36)37)41-24(39)14-4-2-6-16(12-14)26(31,32)33/h1-12,19-20H,(H,34,35)(H,36,37)/t19-,20-/m0/s1
InChIKeyBDNDSTPRRDRYKZ-PMACEKPBSA-N
MW648.31 g/mol
LogP5.96
Rot. Bonds8

About (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126388683) has the molecular formula C26H16BrF6NO7 and a molecular weight of 648.31 g/mol. Its IUPAC name is (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
PubChem CID126388683
Molecular FormulaC26H16BrF6NO7
Molecular Weight648.31 g/mol
Exact Mass647.00
IUPAC Name(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H16BrF6NO7/c27-17-7-9-18(10-8-17)34-21(35)19(40-23(38)13-3-1-5-15(11-13)25(28,29)30)20(22(36)37)41-24(39)14-4-2-6-16(12-14)26(31,32)33/h1-12,19-20H,(H,34,35)(H,36,37)/t19-,20-/m0/s1
InChIKeyBDNDSTPRRDRYKZ-PMACEKPBSA-N
XLogP5.96
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.31
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384591
(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384054
(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381276
(2R,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381277
(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126382869
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126380349
(2S,3S)-4-[2-[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374921
(2R,3S)-4-[2-(4-chlorobenzoyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126393163
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The IUPAC name of (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126388683) is (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.
What is the SMILES notation for (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The canonical SMILES for (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The InChIKey is BDNDSTPRRDRYKZ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H16BrF6NO7/c27-17-7-9-18(10-8-17)34-21(35)19(40-23(38)13-3-1-5-15(11-13)25(28,29)30)20(22(36)37)41-24(39)14-4-2-6-16(12-14)26(31,32)33/h1-12,19-20H,(H,34,35)(H,36,37)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 648.31 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126388683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).