3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride

C10H14ClNO5 — CID 70443121

IUPAC3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccc(O)c(O)c1)NCO
InChIInChI=1S/C10H13NO5.ClH/c12-5-11-7(10(15)16)3-6-1-2-8(13)9(14)4-6;/h1-2,4,7,11-14H,3,5H2,(H,15,16);1H
InChIKeyFZPMMUGUSPZOBT-UHFFFAOYSA-N
MW263.68 g/mol
LogP0.05
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride

3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride (PubChem CID 70443121) has the molecular formula C10H14ClNO5 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
PubChem CID70443121
Molecular FormulaC10H14ClNO5
Molecular Weight263.68 g/mol
Exact Mass263.06
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccc(O)c(O)c1)NCO
InChIInChI=1S/C10H13NO5.ClH/c12-5-11-7(10(15)16)3-6-1-2-8(13)9(14)4-6;/h1-2,4,7,11-14H,3,5H2,(H,15,16);1H
InChIKeyFZPMMUGUSPZOBT-UHFFFAOYSA-N
XLogP0.05
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 50.05
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid
CID 175939377
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
2-(2-diazohydrazinyl)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 19107651
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
2-(2-aminoethylcarbamoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 61403134

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride (CID 70443121) is 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride is Cl.O=C(O)C(Cc1ccc(O)c(O)c1)NCO.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride?
The InChIKey is FZPMMUGUSPZOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5.ClH/c12-5-11-7(10(15)16)3-6-1-2-8(13)9(14)4-6;/h1-2,4,7,11-14H,3,5H2,(H,15,16);1H.
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride?
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride has a molecular weight of 263.68 g/mol, XLogP of 0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 70443121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).