2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid

C9H17NO12P2 — CID 89154660

IUPAC2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C9H11NO4.2H3O4P/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;2*1-5(2,3)4/h1-2,4,6,11-12H,3,10H2,(H,13,14);2*(H3,1,2,3,4)
InChIKeyOQHUQMIDAUFYTJ-UHFFFAOYSA-N
MW393.18 g/mol
LogP-1.80
Rot. Bonds3

About 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid

2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid (PubChem CID 89154660) has the molecular formula C9H17NO12P2 and a molecular weight of 393.18 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
PubChem CID89154660
Molecular FormulaC9H17NO12P2
Molecular Weight393.18 g/mol
Exact Mass393.02
IUPAC Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C9H11NO4.2H3O4P/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;2*1-5(2,3)4/h1-2,4,6,11-12H,3,10H2,(H,13,14);2*(H3,1,2,3,4)
InChIKeyOQHUQMIDAUFYTJ-UHFFFAOYSA-N
XLogP-1.80
TPSA259.30 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.18
LogP ≤ 5-1.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 146627663
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid?
The IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid (CID 89154660) is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid?
The canonical SMILES for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid is NC(Cc1ccc(O)c(O)c1)C(=O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid?
The InChIKey is OQHUQMIDAUFYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.2H3O4P/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;2*1-5(2,3)4/h1-2,4,6,11-12H,3,10H2,(H,13,14);2*(H3,1,2,3,4).
What are the key properties of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid?
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid has a molecular weight of 393.18 g/mol, XLogP of -1.80, 3 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid is sourced from PubChem (CID 89154660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).