(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid

C27H22F3NO7 — CID 126388147

IUPAC(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H22F3NO7/c1-15-7-5-9-17(13-15)25(35)37-21(23(32)31-20-12-4-3-11-19(20)27(28,29)30)22(24(33)34)38-26(36)18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H,31,32)(H,33,34)/t21-,22-/m1/s1
InChIKeyXCHJWEQQVRMKMT-FGZHOGPDSA-N
MW529.47 g/mol
LogP4.80
Rot. Bonds8

About (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid

(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid (PubChem CID 126388147) has the molecular formula C27H22F3NO7 and a molecular weight of 529.47 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
PubChem CID126388147
Molecular FormulaC27H22F3NO7
Molecular Weight529.47 g/mol
Exact Mass529.13
IUPAC Name(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
SMILESCc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H22F3NO7/c1-15-7-5-9-17(13-15)25(35)37-21(23(32)31-20-12-4-3-11-19(20)27(28,29)30)22(24(33)34)38-26(36)18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H,31,32)(H,33,34)/t21-,22-/m1/s1
InChIKeyXCHJWEQQVRMKMT-FGZHOGPDSA-N
XLogP4.80
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126375042
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126393402
(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
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126385975
2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 77425004
(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846
(2R,3S)-4-[4-(dimethylamino)anilino]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380957

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid (CID 126388147) is (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid is Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C(F)(F)F)c1.
What is the InChIKey of (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is XCHJWEQQVRMKMT-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H22F3NO7/c1-15-7-5-9-17(13-15)25(35)37-21(23(32)31-20-12-4-3-11-19(20)27(28,29)30)22(24(33)34)38-26(36)18-10-6-8-16(2)14-18/h3-14,21-22H,1-2H3,(H,31,32)(H,33,34)/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 529.47 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 126388147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).