4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid

C9H11NO4 — CID 55273418

IUPAC4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
SMILESNC(CO)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C9H11NO4/c10-7(4-11)6-2-1-5(9(13)14)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)
InChIKeyNCKJSXYZTDXWIP-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.08
Rot. Bonds3

About 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid

4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid (PubChem CID 55273418) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
PubChem CID55273418
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
SMILESNC(CO)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C9H11NO4/c10-7(4-11)6-2-1-5(9(13)14)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)
InChIKeyNCKJSXYZTDXWIP-UHFFFAOYSA-N
XLogP0.08
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.08
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-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
CID 55276793
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
CID 66511169
4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
CID 130614743
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
4-(dimethoxymethyl)-3-hydroxybenzoic acid
CID 174492411
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid (CID 55273418) is 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid is NC(CO)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid?
The InChIKey is NCKJSXYZTDXWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c10-7(4-11)6-2-1-5(9(13)14)3-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14).
What are the key properties of 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid?
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid is sourced from PubChem (CID 55273418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).