2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid

C9H11NO5 — CID 18679638

IUPAC2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)Nc1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5/c11-4-6(9(14)15)10-5-1-2-7(12)8(13)3-5/h1-3,6,10-13H,4H2,(H,14,15)
InChIKeyWTAKTSZELSYVQL-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.04
Rot. Bonds4

About 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid

2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid (PubChem CID 18679638) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid
PubChem CID18679638
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)Nc1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5/c11-4-6(9(14)15)10-5-1-2-7(12)8(13)3-5/h1-3,6,10-13H,4H2,(H,14,15)
InChIKeyWTAKTSZELSYVQL-UHFFFAOYSA-N
XLogP-0.04
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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
(2R)-2-anilino-3-hydroxypropanoic acid
CID 68662369
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
4-(benzhydrylamino)benzene-1,2-diol
CID 175113517
2-(3-hydroxy-4-methylanilino)propanoic acid
CID 107700440
(2S)-2-[(2-anilinoacetyl)amino]-3-hydroxypropanoic acid
CID 61161925
(2S)-2-(furan-2-ylamino)-3-hydroxypropanoic acid
CID 504251
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2R)-3-hydroxy-2-[[2-(3-hydroxyphenyl)acetyl]amino]propanoic acid
CID 80749726
2-(3,4-dimethylanilino)-4-methylpentanoic acid
CID 82129445

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid?
The IUPAC name of 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid (CID 18679638) is 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid is O=C(O)C(CO)Nc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid?
The InChIKey is WTAKTSZELSYVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c11-4-6(9(14)15)10-5-1-2-7(12)8(13)3-5/h1-3,6,10-13H,4H2,(H,14,15).
What are the key properties of 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid?
2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.04, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid is sourced from PubChem (CID 18679638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).