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

C24H16Cl3NO7 — CID 126387388

IUPAC(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C24H16Cl3NO7/c25-15-9-3-1-7-13(15)23(32)34-19(21(29)28-18-12-6-5-11-17(18)27)20(22(30)31)35-24(33)14-8-2-4-10-16(14)26/h1-12,19-20H,(H,28,29)(H,30,31)/t19-,20-/m0/s1
InChIKeyPDCTUPAYDYQKSX-PMACEKPBSA-N
MW536.75 g/mol
LogP5.12
Rot. Bonds8

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

(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126387388) has the molecular formula C24H16Cl3NO7 and a molecular weight of 536.75 g/mol. Its IUPAC name is (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126387388
Molecular FormulaC24H16Cl3NO7
Molecular Weight536.75 g/mol
Exact Mass535.00
IUPAC Name(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C24H16Cl3NO7/c25-15-9-3-1-7-13(15)23(32)34-19(21(29)28-18-12-6-5-11-17(18)27)20(22(30)31)35-24(33)14-8-2-4-10-16(14)26/h1-12,19-20H,(H,28,29)(H,30,31)/t19-,20-/m0/s1
InChIKeyPDCTUPAYDYQKSX-PMACEKPBSA-N
XLogP5.12
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-(4-iodoanilino)-4-oxobutanoic acid
CID 126385192
(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-fluoroanilino)-4-oxobutanoic acid
CID 126388708
(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
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 126387433
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126386642
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid (CID 126387388) is (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is PDCTUPAYDYQKSX-PMACEKPBSA-N. The full InChI is InChI=1S/C24H16Cl3NO7/c25-15-9-3-1-7-13(15)23(32)34-19(21(29)28-18-12-6-5-11-17(18)27)20(22(30)31)35-24(33)14-8-2-4-10-16(14)26/h1-12,19-20H,(H,28,29)(H,30,31)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid?
(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 536.75 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126387388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).