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

C27H24N2O10 — CID 126379851

IUPAC(2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C27H24N2O10/c1-15-6-4-8-17(12-15)26(33)38-22(23(25(31)32)39-27(34)18-9-5-7-16(2)13-18)24(30)28-20-14-19(29(35)36)10-11-21(20)37-3/h4-14,22-23H,1-3H3,(H,28,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyHZJKKZQHMXIJEH-GOTSBHOMSA-N
MW536.49 g/mol
LogP3.69
Rot. Bonds10

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

(2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126379851) has the molecular formula C27H24N2O10 and a molecular weight of 536.49 g/mol. Its IUPAC name is (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126379851
Molecular FormulaC27H24N2O10
Molecular Weight536.49 g/mol
Exact Mass536.14
IUPAC Name(2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C27H24N2O10/c1-15-6-4-8-17(12-15)26(33)38-22(23(25(31)32)39-27(34)18-9-5-7-16(2)13-18)24(30)28-20-14-19(29(35)36)10-11-21(20)37-3/h4-14,22-23H,1-3H3,(H,28,30)(H,31,32)/t22-,23-/m0/s1
InChIKeyHZJKKZQHMXIJEH-GOTSBHOMSA-N
XLogP3.69
TPSA171.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 53.69
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

(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,3R)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126385161
(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,3S)-4-(2-methoxy-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384262
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 126386642
(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 126387838
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
(2R,3S)-4-(2-methyl-5-nitroanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126386270
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126379851) is (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is HZJKKZQHMXIJEH-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H24N2O10/c1-15-6-4-8-17(12-15)26(33)38-22(23(25(31)32)39-27(34)18-9-5-7-16(2)13-18)24(30)28-20-14-19(29(35)36)10-11-21(20)37-3/h4-14,22-23H,1-3H3,(H,28,30)(H,31,32)/t22-,23-/m0/s1.
What are the key properties of (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?
(2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 536.49 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(2-methoxy-5-nitroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126379851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).