2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid

C14H17NO5 — CID 139596642

IUPAC2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid
SMILESCOC(=O)[C@@H](C)N(C(=O)C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C14H17NO5/c1-8-6-5-7-9(2)11(8)15(12(16)13(17)18)10(3)14(19)20-4/h5-7,10H,1-4H3,(H,17,18)/t10-/m1/s1
InChIKeyPPCSLWSQUIVCNN-SNVBAGLBSA-N
MW279.29 g/mol
LogP1.28
Rot. Bonds3

About 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid

2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid (PubChem CID 139596642) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid
PubChem CID139596642
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid
SMILESCOC(=O)[C@@H](C)N(C(=O)C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C14H17NO5/c1-8-6-5-7-9(2)11(8)15(12(16)13(17)18)10(3)14(19)20-4/h5-7,10H,1-4H3,(H,17,18)/t10-/m1/s1
InChIKeyPPCSLWSQUIVCNN-SNVBAGLBSA-N
XLogP1.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Metalaxyl
CID 42586
(R)-Metalaxyl
CID 11150163
Benalaxyl
CID 51369
Metolachlor OA
CID 15842092
Lidofenin
CID 42963
Benalaxyl-M
CID 176648
alachlor OXA
CID 14924483
N-(2-Ethyl-6-methylphenyl)-oxalamic acid
CID 28710564
Ehida
CID 170344
N-(malonyl)-N-(2,6-xylyl)-DL-alanine
CID 13456436
Methyl N-(malonyl)-N-(2,6-xylyl)-DL-alaninate
CID 13456437
rac-Metalaxyl Carboxylic Acid
CID 13073467

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid (CID 139596642) is 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid is COC(=O)[C@@H](C)N(C(=O)C(=O)O)c1c(C)cccc1C.
What is the InChIKey of 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid?
The InChIKey is PPCSLWSQUIVCNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8-6-5-7-9(2)11(8)15(12(16)13(17)18)10(3)14(19)20-4/h5-7,10H,1-4H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid?
2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid has a molecular weight of 279.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,6-dimethylanilino)-2-oxoacetic acid is sourced from PubChem (CID 139596642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).