4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid

C13H17NO5 — CID 74767196

IUPAC4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid
SMILESCC(=O)Oc1cc(CC(N)CC(=O)O)cc(C)c1O
InChIInChI=1S/C13H17NO5/c1-7-3-9(4-10(14)6-12(16)17)5-11(13(7)18)19-8(2)15/h3,5,10,18H,4,6,14H2,1-2H3,(H,16,17)
InChIKeyVXTAFFBECMRULY-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.97
Rot. Bonds5

About 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid

4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid (PubChem CID 74767196) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid.

Molecular Properties

Compound Name4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid
PubChem CID74767196
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid
SMILESCC(=O)Oc1cc(CC(N)CC(=O)O)cc(C)c1O
InChIInChI=1S/C13H17NO5/c1-7-3-9(4-10(14)6-12(16)17)5-11(13(7)18)19-8(2)15/h3,5,10,18H,4,6,14H2,1-2H3,(H,16,17)
InChIKeyVXTAFFBECMRULY-UHFFFAOYSA-N
XLogP0.97
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid?
The IUPAC name of 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid (CID 74767196) is 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid.
What is the SMILES notation for 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid?
The canonical SMILES for 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid is CC(=O)Oc1cc(CC(N)CC(=O)O)cc(C)c1O.
What is the InChIKey of 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid?
The InChIKey is VXTAFFBECMRULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7-3-9(4-10(14)6-12(16)17)5-11(13(7)18)19-8(2)15/h3,5,10,18H,4,6,14H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid?
4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyloxy-4-hydroxy-5-methylphenyl)-3-aminobutanoic acid is sourced from PubChem (CID 74767196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).