2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid

C14H19NO5 — CID 151679452

IUPAC2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
SMILESCCCCOC(=O)C(N)(Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-2-3-7-20-13(19)14(15,12(17)18)9-10-5-4-6-11(16)8-10/h4-6,8,16H,2-3,7,9,15H2,1H3,(H,17,18)
InChIKeyRAFIICUYJOLKSP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.06
Rot. Bonds7

About 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid

2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid (PubChem CID 151679452) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
PubChem CID151679452
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
SMILESCCCCOC(=O)C(N)(Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-2-3-7-20-13(19)14(15,12(17)18)9-10-5-4-6-11(16)8-10/h4-6,8,16H,2-3,7,9,15H2,1H3,(H,17,18)
InChIKeyRAFIICUYJOLKSP-UHFFFAOYSA-N
XLogP1.06
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-hydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 2729001
(2R)-2-(butoxycarbonylamino)-3-(3-hydroxyphenyl)propanoic acid
CID 140538426
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 169488153
butyl 2-benzyl-2-butylhexanoate
CID 57035745
2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
CID 18628313
butyl 3-amino-3-benzyl-2,2-dibutylheptanoate;hydrobromide
CID 173460947
2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid
CID 174375229
methyl 3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 67520417
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
butyl 2-(3-hydroxyphenoxy)propanoate
CID 154641842
butyl 2,2-dibromo-2-phenylacetate
CID 67401521

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid (CID 151679452) is 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid is CCCCOC(=O)C(N)(Cc1cccc(O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid?
The InChIKey is RAFIICUYJOLKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-3-7-20-13(19)14(15,12(17)18)9-10-5-4-6-11(16)8-10/h4-6,8,16H,2-3,7,9,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid?
2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 151679452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).