2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol

C12H19NO7 — CID 174893743

IUPAC2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.OCC(O)CO
InChIInChI=1S/C9H11NO4.C3H8O3/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;4-1-3(6)2-5/h1-2,4,6,11-12H,3,10H2,(H,13,14);3-6H,1-2H2
InChIKeyLVVKVRMDVYNXHK-UHFFFAOYSA-N
MW289.28 g/mol
LogP-1.62
Rot. Bonds5

About 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol

2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol (PubChem CID 174893743) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
PubChem CID174893743
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.OCC(O)CO
InChIInChI=1S/C9H11NO4.C3H8O3/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;4-1-3(6)2-5/h1-2,4,6,11-12H,3,10H2,(H,13,14);3-6H,1-2H2
InChIKeyLVVKVRMDVYNXHK-UHFFFAOYSA-N
XLogP-1.62
TPSA164.47 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.28
LogP ≤ 5-1.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol?
The IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol (CID 174893743) is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol?
The canonical SMILES for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol is NC(Cc1ccc(O)c(O)c1)C(=O)O.OCC(O)CO.
What is the InChIKey of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol?
The InChIKey is LVVKVRMDVYNXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.C3H8O3/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;4-1-3(6)2-5/h1-2,4,6,11-12H,3,10H2,(H,13,14);3-6H,1-2H2.
What are the key properties of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol?
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol has a molecular weight of 289.28 g/mol, XLogP of -1.62, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 174893743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).