(2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate

C18H25NO9 — CID 157365148

IUPAC(2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate
SMILESCOC(=O)C[C@H](OC)C(=O)Nc1ccccc1.COC(=O)C[C@H](OC)C(=O)O
InChIInChI=1S/C12H15NO4.C6H10O5/c1-16-10(8-11(14)17-2)12(15)13-9-6-4-3-5-7-9;1-10-4(6(8)9)3-5(7)11-2/h3-7,10H,8H2,1-2H3,(H,13,15);4H,3H2,1-2H3,(H,8,9)/t10-;4-/m00/s1
InChIKeyBJCAOHJCDBYUPX-YBVIJTQESA-N
MW399.40 g/mol
LogP0.85
Rot. Bonds9

About (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate

(2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate (PubChem CID 157365148) has the molecular formula C18H25NO9 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate
PubChem CID157365148
Molecular FormulaC18H25NO9
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate
SMILESCOC(=O)C[C@H](OC)C(=O)Nc1ccccc1.COC(=O)C[C@H](OC)C(=O)O
InChIInChI=1S/C12H15NO4.C6H10O5/c1-16-10(8-11(14)17-2)12(15)13-9-6-4-3-5-7-9;1-10-4(6(8)9)3-5(7)11-2/h3-7,10H,8H2,1-2H3,(H,13,15);4H,3H2,1-2H3,(H,8,9)/t10-;4-/m00/s1
InChIKeyBJCAOHJCDBYUPX-YBVIJTQESA-N
XLogP0.85
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate with MolForge

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Related Compounds

(2R)-2-methoxy-N-phenylpentanamide
CID 70193042
methyl 9-anilino-8-methoxy-9-oxononanoate
CID 59316213
3-anilino-2-methoxy-3-oxopropanoic acid
CID 57113581
methyl 4-anilino-3-benzoyl-4-oxobutanoate
CID 138319873
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
N'-hydroxy-2-methoxy-N-phenyloctanediamide
CID 25065930
methyl (3R)-3-anilinobutanoate
CID 11333008
2-methoxy-4-oxo-4-phenylbutanoic acid;vanadium
CID 157458679
N-(4-anilinophenyl)-2-methoxy-2-phenylacetamide
CID 75415396
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
(2R)-2-amino-N-phenylpropanamide
CID 10607114
(1-acetyloxy-2-anilino-2-oxoethyl) acetate
CID 177149111

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate?
The IUPAC name of (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate (CID 157365148) is (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate.
What is the SMILES notation for (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate?
The canonical SMILES for (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate is COC(=O)C[C@H](OC)C(=O)Nc1ccccc1.COC(=O)C[C@H](OC)C(=O)O.
What is the InChIKey of (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate?
The InChIKey is BJCAOHJCDBYUPX-YBVIJTQESA-N. The full InChI is InChI=1S/C12H15NO4.C6H10O5/c1-16-10(8-11(14)17-2)12(15)13-9-6-4-3-5-7-9;1-10-4(6(8)9)3-5(7)11-2/h3-7,10H,8H2,1-2H3,(H,13,15);4H,3H2,1-2H3,(H,8,9)/t10-;4-/m00/s1.
What are the key properties of (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate?
(2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate has a molecular weight of 399.40 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethoxy-4-oxobutanoic acid;methyl (3S)-4-anilino-3-methoxy-4-oxobutanoate is sourced from PubChem (CID 157365148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).