(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid

C26H21NO9 — CID 41301568

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C26H21NO9/c1-34-24(31)18-13-8-14-19(15-18)27-22(28)20(35-25(32)16-9-4-2-5-10-16)21(23(29)30)36-26(33)17-11-6-3-7-12-17/h2-15,20-21H,1H3,(H,27,28)(H,29,30)/t20-,21-/m1/s1
InChIKeyQPROYFJZLLOWAU-NHCUHLMSSA-N
MW491.45 g/mol
LogP2.95
Rot. Bonds9

About (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid

(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 41301568) has the molecular formula C26H21NO9 and a molecular weight of 491.45 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
PubChem CID41301568
Molecular FormulaC26H21NO9
Molecular Weight491.45 g/mol
Exact Mass491.12
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C26H21NO9/c1-34-24(31)18-13-8-14-19(15-18)27-22(28)20(35-25(32)16-9-4-2-5-10-16)21(23(29)30)36-26(33)17-11-6-3-7-12-17/h2-15,20-21H,1H3,(H,27,28)(H,29,30)/t20-,21-/m1/s1
InChIKeyQPROYFJZLLOWAU-NHCUHLMSSA-N
XLogP2.95
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 52.95
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

2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616
(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
CID 41302237
(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-ethoxycarbonylanilino)-4-oxobutanoic acid
CID 126386330
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
2,3-bis[(3-methylbenzoyl)oxy]-4-oxo-4-(pyridin-4-ylamino)butanoic acid
CID 5099088
(2R,3R)-4-(3-ethoxycarbonylanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126382869
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid (CID 41301568) is (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid is COC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
The InChIKey is QPROYFJZLLOWAU-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H21NO9/c1-34-24(31)18-13-8-14-19(15-18)27-22(28)20(35-25(32)16-9-4-2-5-10-16)21(23(29)30)36-26(33)17-11-6-3-7-12-17/h2-15,20-21H,1H3,(H,27,28)(H,29,30)/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid?
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 491.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 41301568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).