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

C9H14NO8P — CID 174776848

IUPAC2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid
SMILESNC(Cc1cccc(O)c1O)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C9H11NO4.H3O4P/c10-6(9(13)14)4-5-2-1-3-7(11)8(5)12;1-5(2,3)4/h1-3,6,11-12H,4,10H2,(H,13,14);(H3,1,2,3,4)
InChIKeyMVGXOGHKHKVQSF-UHFFFAOYSA-N
MW295.18 g/mol
LogP-0.88
Rot. Bonds3

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

2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid (PubChem CID 174776848) has the molecular formula C9H14NO8P and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid.

Molecular Properties

Compound Name2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid
PubChem CID174776848
Molecular FormulaC9H14NO8P
Molecular Weight295.18 g/mol
Exact Mass295.05
IUPAC Name2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid
SMILESNC(Cc1cccc(O)c1O)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C9H11NO4.H3O4P/c10-6(9(13)14)4-5-2-1-3-7(11)8(5)12;1-5(2,3)4/h1-3,6,11-12H,4,10H2,(H,13,14);(H3,1,2,3,4)
InChIKeyMVGXOGHKHKVQSF-UHFFFAOYSA-N
XLogP-0.88
TPSA181.54 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 57
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
2-amino-3-(3-hydroxy-2-methylphenyl)propanoic acid
CID 55269104
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-amino-3-(3-ethoxy-2-hydroxyphenyl)propanoic acid
CID 62963313
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108
2-amino-3-(2,3-dibromophenyl)propanoic acid
CID 22326254
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
(2R)-2-amino-3-(2-(131I)iodophenyl)propanoic acid
CID 10447189
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid?
The IUPAC name of 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid (CID 174776848) is 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid.
What is the SMILES notation for 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid?
The canonical SMILES for 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid is NC(Cc1cccc(O)c1O)C(=O)O.O=P(O)(O)O.
What is the InChIKey of 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid?
The InChIKey is MVGXOGHKHKVQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.H3O4P/c10-6(9(13)14)4-5-2-1-3-7(11)8(5)12;1-5(2,3)4/h1-3,6,11-12H,4,10H2,(H,13,14);(H3,1,2,3,4).
What are the key properties of 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid?
2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid has a molecular weight of 295.18 g/mol, XLogP of -0.88, 3 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dihydroxyphenyl)propanoic acid;phosphoric acid is sourced from PubChem (CID 174776848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).