(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

C25H18Cl2N2O10 — CID 126386642

IUPAC(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C25H18Cl2N2O10/c1-37-19-11-10-13(29(35)36)12-18(19)28-22(30)20(38-24(33)14-6-2-4-8-16(14)26)21(23(31)32)39-25(34)15-7-3-5-9-17(15)27/h2-12,20-21H,1H3,(H,28,30)(H,31,32)/t20-,21-/m0/s1
InChIKeyKXKIPCVTSKWYEA-SFTDATJTSA-N
MW577.33 g/mol
LogP4.38
Rot. Bonds10

About (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid

(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 126386642) has the molecular formula C25H18Cl2N2O10 and a molecular weight of 577.33 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
PubChem CID126386642
Molecular FormulaC25H18Cl2N2O10
Molecular Weight577.33 g/mol
Exact Mass576.03
IUPAC Name(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O
InChIInChI=1S/C25H18Cl2N2O10/c1-37-19-11-10-13(29(35)36)12-18(19)28-22(30)20(38-24(33)14-6-2-4-8-16(14)26)21(23(31)32)39-25(34)15-7-3-5-9-17(15)27/h2-12,20-21H,1H3,(H,28,30)(H,31,32)/t20-,21-/m0/s1
InChIKeyKXKIPCVTSKWYEA-SFTDATJTSA-N
XLogP4.38
TPSA171.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126379851
(2S,3R)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385161
(2R,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387782
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126387785
(2S,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384262
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
(2S)-2-(2-chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2707147
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 40786634
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanoic acid
CID 126386167

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid (CID 126386642) is (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1Cl)[C@H](OC(=O)c1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
The InChIKey is KXKIPCVTSKWYEA-SFTDATJTSA-N. The full InChI is InChI=1S/C25H18Cl2N2O10/c1-37-19-11-10-13(29(35)36)12-18(19)28-22(30)20(38-24(33)14-6-2-4-8-16(14)26)21(23(31)32)39-25(34)15-7-3-5-9-17(15)27/h2-12,20-21H,1H3,(H,28,30)(H,31,32)/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid?
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 577.33 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126386642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).