4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid

C13H17NO4 — CID 85397704

IUPAC4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(7-12(15)16)13(17)14-8-10-3-5-11(18-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVYIGSPKDIZKDJW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.42
Rot. Bonds6

About 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid

4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid (PubChem CID 85397704) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
PubChem CID85397704
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-9(7-12(15)16)13(17)14-8-10-3-5-11(18-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyVYIGSPKDIZKDJW-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115164577
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
(2R)-N-[(4-methoxyphenyl)methyl]-2-(propan-2-ylamino)propanamide
CID 9114874
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenoxypropanamide
CID 831480
N-[(6-methoxynaphthalen-2-yl)methyl]-2-methylbutanamide
CID 24622689
N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid (CID 85397704) is 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid is COc1ccc(CNC(=O)C(C)CC(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
The InChIKey is VYIGSPKDIZKDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(7-12(15)16)13(17)14-8-10-3-5-11(18-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid?
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 85397704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).