3-amino-3-(2,5-dihydroxyphenyl)propanoic acid

C9H11NO4 — CID 53417335

IUPAC3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C9H11NO4/c10-7(4-9(13)14)6-3-5(11)1-2-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)
InChIKeyPFOZQXQJMPCGIB-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.57
Rot. Bonds3

About 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid

3-amino-3-(2,5-dihydroxyphenyl)propanoic acid (PubChem CID 53417335) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
PubChem CID53417335
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name3-amino-3-(2,5-dihydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(O)ccc1O
InChIInChI=1S/C9H11NO4/c10-7(4-9(13)14)6-3-5(11)1-2-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14)
InChIKeyPFOZQXQJMPCGIB-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
(3S)-3-amino-3-(2-hydroxy-5-sulfanylphenyl)propanoic acid
CID 130744380
3-amino-3-(2-amino-5-hydroxyphenyl)propanoic acid
CID 55269173
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
ethyl (3S)-3-amino-3-(2,5-dihydroxyphenyl)propanoate
CID 171220684
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
2-[(1R)-1-amino-4-hydroxybutyl]benzene-1,4-diol
CID 55265459
(3R)-3-amino-3-(2-hydroxy-4-sulfanylphenyl)propanoic acid
CID 131038262
3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
CID 84790025
3-amino-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 84691068
2-[(1R)-1,5-diaminopentyl]benzene-1,4-diol
CID 171201118

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid (CID 53417335) is 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid is NC(CC(=O)O)c1cc(O)ccc1O.
What is the InChIKey of 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid?
The InChIKey is PFOZQXQJMPCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c10-7(4-9(13)14)6-3-5(11)1-2-8(6)12/h1-3,7,11-12H,4,10H2,(H,13,14).
What are the key properties of 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid?
3-amino-3-(2,5-dihydroxyphenyl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 53417335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).