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

C10H13NO4 — CID 66514513

IUPAC3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc([C@H](N)CO)c1O
InChIInChI=1S/C10H13NO4/c1-5-2-6(10(14)15)3-7(9(5)13)8(11)4-12/h2-3,8,12-13H,4,11H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyHUJNVTZVVUVCJQ-MRVPVSSYSA-N
MW211.22 g/mol
LogP0.39
Rot. Bonds3

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

3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid (PubChem CID 66514513) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
PubChem CID66514513
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc([C@H](N)CO)c1O
InChIInChI=1S/C10H13NO4/c1-5-2-6(10(14)15)3-7(9(5)13)8(11)4-12/h2-3,8,12-13H,4,11H2,1H3,(H,14,15)/t8-/m1/s1
InChIKeyHUJNVTZVVUVCJQ-MRVPVSSYSA-N
XLogP0.39
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
3-[(1R)-1-amino-2,2-difluoroethyl]-4-hydroxy-5-methylbenzoic acid
CID 171254903
3-[(1S)-1-amino-2-methoxy-2-oxoethyl]-4-hydroxy-5-methylbenzoic acid
CID 171258237
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
2-[(1S)-1-amino-2-hydroxyethyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171205435
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258264
3-(1-aminoethyl)-4,5-dimethylbenzoic acid
CID 117283854
3-[(1R)-1-amino-2-fluoroethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256114

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid (CID 66514513) is 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)cc([C@H](N)CO)c1O.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid?
The InChIKey is HUJNVTZVVUVCJQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-2-6(10(14)15)3-7(9(5)13)8(11)4-12/h2-3,8,12-13H,4,11H2,1H3,(H,14,15)/t8-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid?
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 66514513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).