(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate

C15H23N4O6+ — CID 7592313

IUPAC(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]([NH2+]CC[NH+](C)C)C(=O)[O-]
InChIInChI=1S/C15H22N4O6/c1-18(2)7-6-16-12(15(21)22)9-14(20)17-11-8-10(19(23)24)4-5-13(11)25-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,20)(H,21,22)/p+1/t12-/m1/s1
InChIKeyFKKWTDFHURKNKV-GFCCVEGCSA-O
MW355.37 g/mol
LogP-3.24
Rot. Bonds10

About (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate

(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate (PubChem CID 7592313) has the molecular formula C15H23N4O6+ and a molecular weight of 355.37 g/mol. Its IUPAC name is (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate
PubChem CID7592313
Molecular FormulaC15H23N4O6+
Molecular Weight355.37 g/mol
Exact Mass355.16
IUPAC Name(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]([NH2+]CC[NH+](C)C)C(=O)[O-]
InChIInChI=1S/C15H22N4O6/c1-18(2)7-6-16-12(15(21)22)9-14(20)17-11-8-10(19(23)24)4-5-13(11)25-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,20)(H,21,22)/p+1/t12-/m1/s1
InChIKeyFKKWTDFHURKNKV-GFCCVEGCSA-O
XLogP-3.24
TPSA142.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 5-3.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
CID 7592040
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592192
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
2-(4-bromoanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7535590
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate (CID 7592313) is (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]([NH2+]CC[NH+](C)C)C(=O)[O-].
What is the InChIKey of (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate?
The InChIKey is FKKWTDFHURKNKV-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H22N4O6/c1-18(2)7-6-16-12(15(21)22)9-14(20)17-11-8-10(19(23)24)4-5-13(11)25-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,20)(H,21,22)/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate?
(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate has a molecular weight of 355.37 g/mol, XLogP of -3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 7592313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).