(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C29H21F6NO9 — CID 126382869

IUPAC(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)c1
InChIInChI=1S/C29H21F6NO9/c1-2-43-25(40)17-8-5-11-20(14-17)36-23(37)21(44-26(41)15-6-3-9-18(12-15)28(30,31)32)22(24(38)39)45-27(42)16-7-4-10-19(13-16)29(33,34)35/h3-14,21-22H,2H2,1H3,(H,36,37)(H,38,39)/t21-,22-/m1/s1
InChIKeyONSGSLIXIUDYTG-FGZHOGPDSA-N
MW641.47 g/mol
LogP5.38
Rot. Bonds10

About (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126382869) has the molecular formula C29H21F6NO9 and a molecular weight of 641.47 g/mol. Its IUPAC name is (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
PubChem CID126382869
Molecular FormulaC29H21F6NO9
Molecular Weight641.47 g/mol
Exact Mass641.11
IUPAC Name(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)c1
InChIInChI=1S/C29H21F6NO9/c1-2-43-25(40)17-8-5-11-20(14-17)36-23(37)21(44-26(41)15-6-3-9-18(12-15)28(30,31)32)22(24(38)39)45-27(42)16-7-4-10-19(13-16)29(33,34)35/h3-14,21-22H,2H2,1H3,(H,36,37)(H,38,39)/t21-,22-/m1/s1
InChIKeyONSGSLIXIUDYTG-FGZHOGPDSA-N
XLogP5.38
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616
(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384054
(2S,3R)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392927
(2S,3S)-4-(2-ethylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126392926
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
CID 126386330
(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384591
(2S,3S)-4-(4-bromoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126388683
(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381276
(2R,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381277
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2R,3R)-4-(2-benzoylhydrazinyl)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126380349

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The IUPAC name of (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126382869) is (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.
What is the SMILES notation for (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The canonical SMILES for (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is CCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2cccc(C(F)(F)F)c2)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)c1.
What is the InChIKey of (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
The InChIKey is ONSGSLIXIUDYTG-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H21F6NO9/c1-2-43-25(40)17-8-5-11-20(14-17)36-23(37)21(44-26(41)15-6-3-9-18(12-15)28(30,31)32)22(24(38)39)45-27(42)16-7-4-10-19(13-16)29(33,34)35/h3-14,21-22H,2H2,1H3,(H,36,37)(H,38,39)/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?
(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 641.47 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126382869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).