4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid

C12H15NO5 — CID 166453767

IUPAC4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid
SMILESCOc1cc(C(=O)C(CCN)C(=O)O)ccc1O
InChIInChI=1S/C12H15NO5/c1-18-10-6-7(2-3-9(10)14)11(15)8(4-5-13)12(16)17/h2-3,6,8,14H,4-5,13H2,1H3,(H,16,17)
InChIKeyHVAQFAXTEQIPRU-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.63
Rot. Bonds6

About 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid

4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid (PubChem CID 166453767) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid.

Molecular Properties

Compound Name4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid
PubChem CID166453767
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid
SMILESCOc1cc(C(=O)C(CCN)C(=O)O)ccc1O
InChIInChI=1S/C12H15NO5/c1-18-10-6-7(2-3-9(10)14)11(15)8(4-5-13)12(16)17/h2-3,6,8,14H,4-5,13H2,1H3,(H,16,17)
InChIKeyHVAQFAXTEQIPRU-UHFFFAOYSA-N
XLogP0.63
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
2-(4-hydroxy-3-methoxybenzoyl)oxyacetic acid
CID 134285063
1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 86575310
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998
ethanol;ethyl 4-hydroxy-3-methoxybenzoate;4-hydroxy-3-methoxybenzoic acid
CID 162180996
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
(2R)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 163102563
benzoic acid;4-hydroxy-3-methoxybenzoic acid
CID 159798679

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid?
The IUPAC name of 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid (CID 166453767) is 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid.
What is the SMILES notation for 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid?
The canonical SMILES for 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid is COc1cc(C(=O)C(CCN)C(=O)O)ccc1O.
What is the InChIKey of 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid?
The InChIKey is HVAQFAXTEQIPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-18-10-6-7(2-3-9(10)14)11(15)8(4-5-13)12(16)17/h2-3,6,8,14H,4-5,13H2,1H3,(H,16,17).
What are the key properties of 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid?
4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid is sourced from PubChem (CID 166453767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).