2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid

C15H19NO5 — CID 104601393

IUPAC2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
SMILESCOC(=O)C(NC(=O)Cc1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C15H19NO5/c1-9(2)13(15(20)21-3)16-12(17)8-10-6-4-5-7-11(10)14(18)19/h4-7,9,13H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPUIMHLOLAKEJEH-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.24
Rot. Bonds6

About 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid

2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid (PubChem CID 104601393) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
PubChem CID104601393
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
SMILESCOC(=O)C(NC(=O)Cc1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C15H19NO5/c1-9(2)13(15(20)21-3)16-12(17)8-10-6-4-5-7-11(10)14(18)19/h4-7,9,13H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPUIMHLOLAKEJEH-UHFFFAOYSA-N
XLogP1.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
CID 107214934
methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
CID 43623163
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid
CID 104601734
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 63324348

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid (CID 104601393) is 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid is COC(=O)C(NC(=O)Cc1ccccc1C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is PUIMHLOLAKEJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9(2)13(15(20)21-3)16-12(17)8-10-6-4-5-7-11(10)14(18)19/h4-7,9,13H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).