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

C26H22ClNO7 — CID 41301506

IUPAC(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H22ClNO7/c1-15-5-3-7-17(13-15)25(32)34-21(23(29)28-20-11-9-19(27)10-12-20)22(24(30)31)35-26(33)18-8-4-6-16(2)14-18/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyTVCUMBKBFTVASD-VXKWHMMOSA-N
MW495.92 g/mol
LogP4.43
Rot. Bonds8

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

(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 41301506) has the molecular formula C26H22ClNO7 and a molecular weight of 495.92 g/mol. Its IUPAC name is (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID41301506
Molecular FormulaC26H22ClNO7
Molecular Weight495.92 g/mol
Exact Mass495.11
IUPAC Name(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H22ClNO7/c1-15-5-3-7-17(13-15)25(32)34-21(23(29)28-20-11-9-19(27)10-12-20)22(24(30)31)35-26(33)18-8-4-6-16(2)14-18/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyTVCUMBKBFTVASD-VXKWHMMOSA-N
XLogP4.43
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
(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
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(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
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380552

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 41301506) is (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is TVCUMBKBFTVASD-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H22ClNO7/c1-15-5-3-7-17(13-15)25(32)34-21(23(29)28-20-11-9-19(27)10-12-20)22(24(30)31)35-26(33)18-8-4-6-16(2)14-18/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 495.92 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 41301506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).