(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid

C24H18N2O9 — CID 41302237

IUPAC(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C24H18N2O9/c27-21(25-17-12-7-13-18(14-17)26(32)33)19(34-23(30)15-8-3-1-4-9-15)20(22(28)29)35-24(31)16-10-5-2-6-11-16/h1-14,19-20H,(H,25,27)(H,28,29)/t19-,20+/m1/s1
InChIKeyJGFLZTVUTVTXKB-UXHICEINSA-N
MW478.41 g/mol
LogP3.07
Rot. Bonds9

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

(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid (PubChem CID 41302237) has the molecular formula C24H18N2O9 and a molecular weight of 478.41 g/mol. Its IUPAC name is (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
PubChem CID41302237
Molecular FormulaC24H18N2O9
Molecular Weight478.41 g/mol
Exact Mass478.10
IUPAC Name(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
SMILESO=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C24H18N2O9/c27-21(25-17-12-7-13-18(14-17)26(32)33)19(34-23(30)15-8-3-1-4-9-15)20(22(28)29)35-24(31)16-10-5-2-6-11-16/h1-14,19-20H,(H,25,27)(H,28,29)/t19-,20+/m1/s1
InChIKeyJGFLZTVUTVTXKB-UXHICEINSA-N
XLogP3.07
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985
(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,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid
CID 126390696
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
(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,3R)-4-(3-methylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41302026
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid (CID 41302237) is (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid?
The InChIKey is JGFLZTVUTVTXKB-UXHICEINSA-N. The full InChI is InChI=1S/C24H18N2O9/c27-21(25-17-12-7-13-18(14-17)26(32)33)19(34-23(30)15-8-3-1-4-9-15)20(22(28)29)35-24(31)16-10-5-2-6-11-16/h1-14,19-20H,(H,25,27)(H,28,29)/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid?
(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid has a molecular weight of 478.41 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 41302237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).