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

C9H13NO5 — CID 77239806

IUPAC2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIInChI=1S/C9H11NO4.H2O/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;/h1-2,4,6,11-12H,3,10H2,(H,13,14);1H2
InChIKeyQVCHZTRPNOGALK-UHFFFAOYSA-N
MW215.21 g/mol
LogP-0.77
Rot. Bonds3

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

2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate (PubChem CID 77239806) has the molecular formula C9H13NO5 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
PubChem CID77239806
Molecular FormulaC9H13NO5
Molecular Weight215.21 g/mol
Exact Mass215.08
IUPAC Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.O
InChIInChI=1S/C9H11NO4.H2O/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;/h1-2,4,6,11-12H,3,10H2,(H,13,14);1H2
InChIKeyQVCHZTRPNOGALK-UHFFFAOYSA-N
XLogP-0.77
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;hydrochloride
CID 66974739
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;propane-1,2,3-triol
CID 174893743
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
(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;hydrate?
The IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate (CID 77239806) is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate?
The canonical SMILES for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate is NC(Cc1ccc(O)c(O)c1)C(=O)O.O.
What is the InChIKey of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate?
The InChIKey is QVCHZTRPNOGALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.H2O/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;/h1-2,4,6,11-12H,3,10H2,(H,13,14);1H2.
What are the key properties of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate?
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate has a molecular weight of 215.21 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate is sourced from PubChem (CID 77239806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).