2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid

C25H22N2O7 — CID 5099088

IUPAC2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
SMILESCc1cccc(C(=O)OC(C(=O)O)C(OC(=O)c2cccc(C)c2)C(=O)Nc2ccncc2)c1
InChIInChI=1S/C25H22N2O7/c1-15-5-3-7-17(13-15)24(31)33-20(22(28)27-19-9-11-26-12-10-19)21(23(29)30)34-25(32)18-8-4-6-16(2)14-18/h3-14,20-21H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyUAZNVBLAJWTORR-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.17
Rot. Bonds8

About 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid

2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid (PubChem CID 5099088) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
PubChem CID5099088
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
SMILESCc1cccc(C(=O)OC(C(=O)O)C(OC(=O)c2cccc(C)c2)C(=O)Nc2ccncc2)c1
InChIInChI=1S/C25H22N2O7/c1-15-5-3-7-17(13-15)24(31)33-20(22(28)27-19-9-11-26-12-10-19)21(23(29)30)34-25(32)18-8-4-6-16(2)14-18/h3-14,20-21H,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyUAZNVBLAJWTORR-UHFFFAOYSA-N
XLogP3.17
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
(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-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384054
(2S,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
(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
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
(2R,3R)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-[2-(trifluoromethyl)anilino]butanoic acid
CID 126388147

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid?
The IUPAC name of 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid (CID 5099088) is 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid.
What is the SMILES notation for 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid?
The canonical SMILES for 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid is Cc1cccc(C(=O)OC(C(=O)O)C(OC(=O)c2cccc(C)c2)C(=O)Nc2ccncc2)c1.
What is the InChIKey of 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid?
The InChIKey is UAZNVBLAJWTORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-15-5-3-7-17(13-15)24(31)33-20(22(28)27-19-9-11-26-12-10-19)21(23(29)30)34-25(32)18-8-4-6-16(2)14-18/h3-14,20-21H,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid?
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid has a molecular weight of 462.46 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid is sourced from PubChem (CID 5099088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).