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

C28H27NO7 — CID 41301380

IUPAC(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C28H27NO7/c1-16-7-5-9-20(13-16)27(33)35-23(25(30)29-22-12-11-18(3)19(4)15-22)24(26(31)32)36-28(34)21-10-6-8-17(2)14-21/h5-15,23-24H,1-4H3,(H,29,30)(H,31,32)/t23-,24+/m0/s1
InChIKeyMMMXCSLPKQNCAL-BJKOFHAPSA-N
MW489.52 g/mol
LogP4.39
Rot. Bonds8

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

(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 41301380) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID41301380
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C28H27NO7/c1-16-7-5-9-20(13-16)27(33)35-23(25(30)29-22-12-11-18(3)19(4)15-22)24(26(31)32)36-28(34)21-10-6-8-17(2)14-21/h5-15,23-24H,1-4H3,(H,29,30)(H,31,32)/t23-,24+/m0/s1
InChIKeyMMMXCSLPKQNCAL-BJKOFHAPSA-N
XLogP4.39
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(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
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362
(2R,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382531
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126382528
(2S,3S)-4-(2-iodoanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126375042
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
2,3-dibenzoyloxy-4-[4-methyl-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 77425004
(2S,3S)-2,3-bis[(3-methylbenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126393402

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 41301380) is (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1.
What is the InChIKey of (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is MMMXCSLPKQNCAL-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H27NO7/c1-16-7-5-9-20(13-16)27(33)35-23(25(30)29-22-12-11-18(3)19(4)15-22)24(26(31)32)36-28(34)21-10-6-8-17(2)14-21/h5-15,23-24H,1-4H3,(H,29,30)(H,31,32)/t23-,24+/m0/s1.
What are the key properties of (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 489.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 41301380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).