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

C27H25NO7 — CID 41302026

IUPAC(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C27H25NO7/c1-16-7-11-19(12-8-16)26(32)34-22(24(29)28-21-6-4-5-18(3)15-21)23(25(30)31)35-27(33)20-13-9-17(2)10-14-20/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)/t22-,23+/m1/s1
InChIKeyAQOIMNBVWHHKNL-PKTZIBPZSA-N
MW475.50 g/mol
LogP4.09
Rot. Bonds8

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

(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 41302026) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID41302026
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C27H25NO7/c1-16-7-11-19(12-8-16)26(32)34-22(24(29)28-21-6-4-5-18(3)15-21)23(25(30)31)35-27(33)20-13-9-17(2)10-14-20/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)/t22-,23+/m1/s1
InChIKeyAQOIMNBVWHHKNL-PKTZIBPZSA-N
XLogP4.09
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616
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
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3R)-4-(2-bromoanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126392911
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 41302026) is (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is AQOIMNBVWHHKNL-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H25NO7/c1-16-7-11-19(12-8-16)26(32)34-22(24(29)28-21-6-4-5-18(3)15-21)23(25(30)31)35-27(33)20-13-9-17(2)10-14-20/h4-15,22-23H,1-3H3,(H,28,29)(H,30,31)/t22-,23+/m1/s1.
What are the key properties of (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 475.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 41302026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).