3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid

C16H23NO4 — CID 62966092

IUPAC3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
SMILESCc1cc(OC(C)C)ccc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-10(2)21-13-5-6-14(12(4)9-13)17-15(18)7-11(3)8-16(19)20/h5-6,9-11H,7-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyWAKFVPJBZIBIHN-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.22
Rot. Bonds7

About 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid

3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid (PubChem CID 62966092) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
PubChem CID62966092
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
SMILESCc1cc(OC(C)C)ccc1NC(=O)CC(C)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-10(2)21-13-5-6-14(12(4)9-13)17-15(18)7-11(3)8-16(19)20/h5-6,9-11H,7-8H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyWAKFVPJBZIBIHN-UHFFFAOYSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-methyl-4-propan-2-yloxyanilino)-6-oxohexanoic acid
CID 60933731
5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 60933969
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
6-amino-N-(2-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 60926923
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanamide
CID 94962141
(2S)-2-amino-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 92930680
5-(5-iodo-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 114257128
3-chloro-2-methyl-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 62727955
5-(5-acetamido-2-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62964215
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid (CID 62966092) is 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid is Cc1cc(OC(C)C)ccc1NC(=O)CC(C)CC(=O)O.
What is the InChIKey of 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
The InChIKey is WAKFVPJBZIBIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)21-13-5-6-14(12(4)9-13)17-15(18)7-11(3)8-16(19)20/h5-6,9-11H,7-8H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid?
3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 62966092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).