3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid

C9H11NO4 — CID 55276793

IUPAC3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
SMILESN[C@H](CO)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C9H11NO4/c10-7(4-11)6-3-5(9(13)14)1-2-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m1/s1
InChIKeyZIWCQTHOHRYIAO-SSDOTTSWSA-N
MW197.19 g/mol
LogP0.08
Rot. Bonds3

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

3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid (PubChem CID 55276793) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
PubChem CID55276793
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid
SMILESN[C@H](CO)c1cc(C(=O)O)ccc1O
InChIInChI=1S/C9H11NO4/c10-7(4-11)6-3-5(9(13)14)1-2-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m1/s1
InChIKeyZIWCQTHOHRYIAO-SSDOTTSWSA-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

4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
2-[(1S)-1-amino-2-hydroxyethyl]-4-tert-butylphenol
CID 66514668
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxy-5-methylbenzoic acid
CID 66514513
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-hydroxybenzoic acid
CID 171868523
2-[(1S)-1-amino-2-hydroxyethyl]-4-(aminomethyl)phenol
CID 55274535
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
5-[(1S)-1-amino-2-hydroxyethyl]-2-fluoro-4-hydroxybenzoic acid
CID 66514552
2-[(1R)-1-amino-2-hydroxyethyl]-4-benzylphenol
CID 66515522

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid (CID 55276793) is 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid is N[C@H](CO)c1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid?
The InChIKey is ZIWCQTHOHRYIAO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11NO4/c10-7(4-11)6-3-5(9(13)14)1-2-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)/t7-/m1/s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid?
3-[(1S)-1-amino-2-hydroxyethyl]-4-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 3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 55276793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).