3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride

C13H20ClNO4 — CID 171258274

IUPAC3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)cc([C@H](N)C(C)(C)CO)c1O.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-7-4-8(12(17)18)5-9(10(7)16)11(14)13(2,3)6-15;/h4-5,11,15-16H,6,14H2,1-3H3,(H,17,18);1H/t11-;/m0./s1
InChIKeySDBLIFYADPLPOA-MERQFXBCSA-N
MW289.76 g/mol
LogP1.84
Rot. Bonds4

About 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride

3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride (PubChem CID 171258274) has the molecular formula C13H20ClNO4 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
PubChem CID171258274
Molecular FormulaC13H20ClNO4
Molecular Weight289.76 g/mol
Exact Mass289.11
IUPAC Name3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)cc([C@H](N)C(C)(C)CO)c1O.Cl
InChIInChI=1S/C13H19NO4.ClH/c1-7-4-8(12(17)18)5-9(10(7)16)11(14)13(2,3)6-15;/h4-5,11,15-16H,6,14H2,1-3H3,(H,17,18);1H/t11-;/m0./s1
InChIKeySDBLIFYADPLPOA-MERQFXBCSA-N
XLogP1.84
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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]-5-fluoro-4-hydroxybenzoic acid
CID 171259482
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
CID 171258237
3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
CID 171254903
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dimethylphenol
CID 131427430
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride (CID 171258274) is 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride is Cc1cc(C(=O)O)cc([C@H](N)C(C)(C)CO)c1O.Cl.
What is the InChIKey of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
The InChIKey is SDBLIFYADPLPOA-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19NO4.ClH/c1-7-4-8(12(17)18)5-9(10(7)16)11(14)13(2,3)6-15;/h4-5,11,15-16H,6,14H2,1-3H3,(H,17,18);1H/t11-;/m0./s1.
What are the key properties of 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride?
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 171258274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).