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

C28H21F6NO7 — CID 126392927

IUPAC(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESCCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C28H21F6NO7/c1-2-15-7-3-4-12-20(15)35-23(36)21(41-25(39)16-8-5-10-18(13-16)27(29,30)31)22(24(37)38)42-26(40)17-9-6-11-19(14-17)28(32,33)34/h3-14,21-22H,2H2,1H3,(H,35,36)(H,37,38)/t21-,22+/m1/s1
InChIKeyUUGVYVBWLDMAEO-YADHBBJMSA-N
MW597.46 g/mol
LogP5.76
Rot. Bonds9

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

(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126392927) has the molecular formula C28H21F6NO7 and a molecular weight of 597.46 g/mol. Its IUPAC name is (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
PubChem CID126392927
Molecular FormulaC28H21F6NO7
Molecular Weight597.46 g/mol
Exact Mass597.12
IUPAC Name(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESCCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C28H21F6NO7/c1-2-15-7-3-4-12-20(15)35-23(36)21(41-25(39)16-8-5-10-18(13-16)27(29,30)31)22(24(37)38)42-26(40)17-9-6-11-19(14-17)28(32,33)34/h3-14,21-22H,2H2,1H3,(H,35,36)(H,37,38)/t21-,22+/m1/s1
InChIKeyUUGVYVBWLDMAEO-YADHBBJMSA-N
XLogP5.76
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126379432
(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126382869
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126380349
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384591
(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126388683
(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384054
(2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126386270
(2R,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381277
(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381276

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The IUPAC name of (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126392927) is (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The canonical SMILES for (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is CCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)[C@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The InChIKey is UUGVYVBWLDMAEO-YADHBBJMSA-N. The full InChI is InChI=1S/C28H21F6NO7/c1-2-15-7-3-4-12-20(15)35-23(36)21(41-25(39)16-8-5-10-18(13-16)27(29,30)31)22(24(37)38)42-26(40)17-9-6-11-19(14-17)28(32,33)34/h3-14,21-22H,2H2,1H3,(H,35,36)(H,37,38)/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 597.46 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126392927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).