(2S)-2-(2,5-dihydroxyanilino)propanoic acid

C9H11NO4 — CID 69405550

IUPAC(2S)-2-(2,5-dihydroxyanilino)propanoic acid
SMILESC[C@H](Nc1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C9H11NO4/c1-5(9(13)14)10-7-4-6(11)2-3-8(7)12/h2-5,10-12H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyONLJZBLCDCWZEK-YFKPBYRVSA-N
MW197.19 g/mol
LogP0.98
Rot. Bonds3

About (2S)-2-(2,5-dihydroxyanilino)propanoic acid

(2S)-2-(2,5-dihydroxyanilino)propanoic acid (PubChem CID 69405550) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S)-2-(2,5-dihydroxyanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dihydroxyanilino)propanoic acid
PubChem CID69405550
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2S)-2-(2,5-dihydroxyanilino)propanoic acid
SMILESC[C@H](Nc1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C9H11NO4/c1-5(9(13)14)10-7-4-6(11)2-3-8(7)12/h2-5,10-12H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyONLJZBLCDCWZEK-YFKPBYRVSA-N
XLogP0.98
TPSA89.79 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 ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592
2-(2,5-dihydroxyanilino)-2-oxoacetic acid
CID 154478317
2-(2,4-dimethylanilino)propanoic acid
CID 13138173
2-(3-hydroxy-4-methylanilino)propanoic acid
CID 107700440
2-(2-bromo-5-methylanilino)propanoic acid
CID 82761158
2,5-dihydroxy-N-(3-oxobutan-2-yl)benzamide
CID 107722174
2-(4-iodo-2-methylanilino)propanoic acid
CID 66173319
2-(2-aminoanilino)propanoic acid
CID 67237083
2-[(2-methylquinolin-4-yl)amino]propanoic acid
CID 43525417
2-(2-sulfamoylanilino)propanoic acid
CID 43468805
2-(2,3-dimethylanilino)propanoic acid
CID 13138172
2-(2-chloro-5-sulfamoylanilino)propanoic acid
CID 66174535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dihydroxyanilino)propanoic acid?
The IUPAC name of (2S)-2-(2,5-dihydroxyanilino)propanoic acid (CID 69405550) is (2S)-2-(2,5-dihydroxyanilino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dihydroxyanilino)propanoic acid?
The canonical SMILES for (2S)-2-(2,5-dihydroxyanilino)propanoic acid is C[C@H](Nc1cc(O)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-(2,5-dihydroxyanilino)propanoic acid?
The InChIKey is ONLJZBLCDCWZEK-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(9(13)14)10-7-4-6(11)2-3-8(7)12/h2-5,10-12H,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-(2,5-dihydroxyanilino)propanoic acid?
(2S)-2-(2,5-dihydroxyanilino)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dihydroxyanilino)propanoic acid is sourced from PubChem (CID 69405550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).