2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid

C14H19NO4 — CID 115185960

IUPAC2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCc1cc(C)ccc1OC
InChIInChI=1S/C14H19NO4/c1-4-11(14(17)18)13(16)15-8-10-7-9(2)5-6-12(10)19-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZHCWZNZMKODQAD-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.73
Rot. Bonds6

About 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid

2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid (PubChem CID 115185960) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid
PubChem CID115185960
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)NCc1cc(C)ccc1OC
InChIInChI=1S/C14H19NO4/c1-4-11(14(17)18)13(16)15-8-10-7-9(2)5-6-12(10)19-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyZHCWZNZMKODQAD-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-5-methylphenyl)methyl]-2-(methylaminomethyl)butanamide
CID 115188857
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
2-[(2-methoxy-5-methylphenyl)methylcarbamoylamino]propanoic acid
CID 60707492
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]butanoic acid
CID 43388197
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
2-[(2-methoxy-5-methylphenyl)methylamino]pentanoic acid
CID 43631579
2-chloro-N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 82128305
3-hydroxy-N-[(2-methoxy-5-methylphenyl)methyl]propanamide
CID 115138980
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
CID 115167821

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid (CID 115185960) is 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid is CCC(C(=O)O)C(=O)NCc1cc(C)ccc1OC.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid?
The InChIKey is ZHCWZNZMKODQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-11(14(17)18)13(16)15-8-10-7-9(2)5-6-12(10)19-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid?
2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methylcarbamoyl]butanoic acid is sourced from PubChem (CID 115185960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).