6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid

C15H19NO5 — CID 60942037

IUPAC6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C15H19NO5/c1-10-7-8-12(11(9-10)15(20)21-2)16-13(17)5-3-4-6-14(18)19/h7-9H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOCCHFOVBGMRDCB-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.37
Rot. Bonds7

About 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid

6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid (PubChem CID 60942037) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
PubChem CID60942037
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CCCCC(=O)O
InChIInChI=1S/C15H19NO5/c1-10-7-8-12(11(9-10)15(20)21-2)16-13(17)5-3-4-6-14(18)19/h7-9H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOCCHFOVBGMRDCB-UHFFFAOYSA-N
XLogP2.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
9-(2-hydroxy-4-methylanilino)-9-oxononanoic acid
CID 22468230
methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
CID 43623766
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
6-(4-methyl-2-propoxyanilino)-6-oxohexanoic acid
CID 60934555
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
5-(4-methyl-2-phenylanilino)-5-oxopentanoic acid
CID 110442673
methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
CID 43623717
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
methyl 2-(4-chlorobutanoylamino)-5-fluorobenzoate
CID 63307711

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid (CID 60942037) is 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid is COC(=O)c1cc(C)ccc1NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid?
The InChIKey is OCCHFOVBGMRDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10-7-8-12(11(9-10)15(20)21-2)16-13(17)5-3-4-6-14(18)19/h7-9H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid?
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid is sourced from PubChem (CID 60942037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).