(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid

C24H16Cl2FNO7 — CID 126388708

IUPAC(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C24H16Cl2FNO7/c25-17-7-3-1-5-15(17)23(32)34-19(21(29)28-14-11-9-13(27)10-12-14)20(22(30)31)35-24(33)16-6-2-4-8-18(16)26/h1-12,19-20H,(H,28,29)(H,30,31)/t19-,20+/m1/s1
InChIKeyADTMRTADTQKFQG-UXHICEINSA-N
MW520.30 g/mol
LogP4.61
Rot. Bonds8

About (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid

(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid (PubChem CID 126388708) has the molecular formula C24H16Cl2FNO7 and a molecular weight of 520.30 g/mol. Its IUPAC name is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
PubChem CID126388708
Molecular FormulaC24H16Cl2FNO7
Molecular Weight520.30 g/mol
Exact Mass519.03
IUPAC Name(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C24H16Cl2FNO7/c25-17-7-3-1-5-15(17)23(32)34-19(21(29)28-14-11-9-13(27)10-12-14)20(22(30)31)35-24(33)16-6-2-4-8-18(16)26/h1-12,19-20H,(H,28,29)(H,30,31)/t19-,20+/m1/s1
InChIKeyADTMRTADTQKFQG-UXHICEINSA-N
XLogP4.61
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.30
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-iodoanilino)-4-oxobutanoic acid
CID 126385192
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362
(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-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126385975
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 126384546
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methylanilino)-4-oxobutanoic acid
CID 126387815
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid (CID 126388708) is (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid?
The InChIKey is ADTMRTADTQKFQG-UXHICEINSA-N. The full InChI is InChI=1S/C24H16Cl2FNO7/c25-17-7-3-1-5-15(17)23(32)34-19(21(29)28-14-11-9-13(27)10-12-14)20(22(30)31)35-24(33)16-6-2-4-8-18(16)26/h1-12,19-20H,(H,28,29)(H,30,31)/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid?
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid has a molecular weight of 520.30 g/mol, XLogP of 4.61, 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-(4-fluoroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126388708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).