3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid

C14H19NO4 — CID 82349179

IUPAC3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(C)C)cc1C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-8(2)9-4-5-12(19-3)10(6-9)14(18)11(15)7-13(16)17/h4-6,8,11H,7,15H2,1-3H3,(H,16,17)
InChIKeyFNDCFNCMJJMFDZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.80
Rot. Bonds6

About 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid

3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid (PubChem CID 82349179) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid
PubChem CID82349179
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid
SMILESCOc1ccc(C(C)C)cc1C(=O)C(N)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-8(2)9-4-5-12(19-3)10(6-9)14(18)11(15)7-13(16)17/h4-6,8,11H,7,15H2,1-3H3,(H,16,17)
InChIKeyFNDCFNCMJJMFDZ-UHFFFAOYSA-N
XLogP1.80
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
CID 116923029
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 82053950
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
CID 94686155
4-amino-4-(4-methoxy-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 116938153
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)-3-oxopropanoic acid
CID 116920512
4-amino-5-(2,5-dimethoxyphenyl)-5-oxopentanoic acid
CID 82348759

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid (CID 82349179) is 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid is COc1ccc(C(C)C)cc1C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid?
The InChIKey is FNDCFNCMJJMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(2)9-4-5-12(19-3)10(6-9)14(18)11(15)7-13(16)17/h4-6,8,11H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid?
3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82349179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).