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

C25H16Cl2F3NO7 — CID 126385975

IUPAC(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C25H16Cl2F3NO7/c26-16-10-4-1-7-13(16)23(35)37-19(21(32)31-18-12-6-3-9-15(18)25(28,29)30)20(22(33)34)38-24(36)14-8-2-5-11-17(14)27/h1-12,19-20H,(H,31,32)(H,33,34)/t19-,20+/m1/s1
InChIKeyGRDYNKGSPGMAHE-UXHICEINSA-N
MW570.30 g/mol
LogP5.49
Rot. Bonds8

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

(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid (PubChem CID 126385975) has the molecular formula C25H16Cl2F3NO7 and a molecular weight of 570.30 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
PubChem CID126385975
Molecular FormulaC25H16Cl2F3NO7
Molecular Weight570.30 g/mol
Exact Mass569.03
IUPAC Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C25H16Cl2F3NO7/c26-16-10-4-1-7-13(16)23(35)37-19(21(32)31-18-12-6-3-9-15(18)25(28,29)30)20(22(33)34)38-24(36)14-8-2-5-11-17(14)27/h1-12,19-20H,(H,31,32)(H,33,34)/t19-,20+/m1/s1
InChIKeyGRDYNKGSPGMAHE-UXHICEINSA-N
XLogP5.49
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.30
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126387388
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methylanilino)-4-oxobutanoic acid
CID 126387815
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 126384546
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 126388708
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-iodoanilino)-4-oxobutanoic acid
CID 126385192
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866
(2R,3R)-2,3-dibenzoyloxy-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 51037777
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 126387433
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 126386032

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
The IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid (CID 126385975) is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid.
What is the SMILES notation for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
The canonical SMILES for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
The InChIKey is GRDYNKGSPGMAHE-UXHICEINSA-N. The full InChI is InChI=1S/C25H16Cl2F3NO7/c26-16-10-4-1-7-13(16)23(35)37-19(21(32)31-18-12-6-3-9-15(18)25(28,29)30)20(22(33)34)38-24(36)14-8-2-5-11-17(14)27/h1-12,19-20H,(H,31,32)(H,33,34)/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid?
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid has a molecular weight of 570.30 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid is sourced from PubChem (CID 126385975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).