(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid

C26H22FNO9 — CID 126382634

IUPAC(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C26H22FNO9/c1-34-17-9-5-7-15(13-17)25(32)36-21(23(29)28-20-12-4-3-11-19(20)27)22(24(30)31)37-26(33)16-8-6-10-18(14-16)35-2/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1
InChIKeyMUPYMSUGTRUSGR-YADHBBJMSA-N
MW511.46 g/mol
LogP3.32
Rot. Bonds10

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

(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126382634) has the molecular formula C26H22FNO9 and a molecular weight of 511.46 g/mol. Its IUPAC name is (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126382634
Molecular FormulaC26H22FNO9
Molecular Weight511.46 g/mol
Exact Mass511.13
IUPAC Name(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2F)c1
InChIInChI=1S/C26H22FNO9/c1-34-17-9-5-7-15(13-17)25(32)36-21(23(29)28-20-12-4-3-11-19(20)27)22(24(30)31)37-26(33)16-8-6-10-18(14-16)35-2/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1
InChIKeyMUPYMSUGTRUSGR-YADHBBJMSA-N
XLogP3.32
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301556
(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126379432
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415
(2S,3S)-4-(2-fluoroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301283
(2R,3R)-4-(4-bromo-2-chloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126392784
(2S,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380552
(2R,3S)-4-(3,5-dichloroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380550
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387785
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387782
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380567

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (CID 126382634) is (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccccc2F)c1.
What is the InChIKey of (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is MUPYMSUGTRUSGR-YADHBBJMSA-N. The full InChI is InChI=1S/C26H22FNO9/c1-34-17-9-5-7-15(13-17)25(32)36-21(23(29)28-20-12-4-3-11-19(20)27)22(24(30)31)37-26(33)16-8-6-10-18(14-16)35-2/h3-14,21-22H,1-2H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
(2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 511.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-(2-fluoroanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126382634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).