3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid

C11H13NO5 — CID 171258237

IUPAC3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
SMILESCOC(=O)[C@@H](N)c1cc(C(=O)O)cc(C)c1O
InChIInChI=1S/C11H13NO5/c1-5-3-6(10(14)15)4-7(9(5)13)8(12)11(16)17-2/h3-4,8,13H,12H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyICZQZLUFURSORZ-QMMMGPOBSA-N
MW239.23 g/mol
LogP0.57
Rot. Bonds3

About 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid

3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid (PubChem CID 171258237) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
PubChem CID171258237
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
SMILESCOC(=O)[C@@H](N)c1cc(C(=O)O)cc(C)c1O
InChIInChI=1S/C11H13NO5/c1-5-3-6(10(14)15)4-7(9(5)13)8(12)11(16)17-2/h3-4,8,13H,12H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyICZQZLUFURSORZ-QMMMGPOBSA-N
XLogP0.57
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-(5-fluoro-2-hydroxy-3-methylphenyl)acetate;hydrochloride
CID 171225007
3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
CID 171254903
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid
CID 171258273
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
methyl 2-amino-2-(4-hydroxy-3,5-dimethylphenyl)acetate
CID 60796972
methyl (2R)-2-amino-2-(2-hydroxy-3-methylphenyl)acetate
CID 130649312
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-bromo-4-hydroxybenzoic acid
CID 171258124

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid (CID 171258237) is 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid is COC(=O)[C@@H](N)c1cc(C(=O)O)cc(C)c1O.
What is the InChIKey of 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid?
The InChIKey is ICZQZLUFURSORZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO5/c1-5-3-6(10(14)15)4-7(9(5)13)8(12)11(16)17-2/h3-4,8,13H,12H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid?
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 171258237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).