(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid

C9H11NO4 — CID 130650508

IUPAC(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid
SMILESC[C@@](N)(C(=O)O)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO4/c1-9(10,8(13)14)6-3-2-5(11)4-7(6)12/h2-4,11-12H,10H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyQYYCMLKLEWQKJK-VIFPVBQESA-N
MW197.19 g/mol
LogP0.36
Rot. Bonds2

About (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid

(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid (PubChem CID 130650508) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid
PubChem CID130650508
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid
SMILESC[C@@](N)(C(=O)O)c1ccc(O)cc1O
InChIInChI=1S/C9H11NO4/c1-9(10,8(13)14)6-3-2-5(11)4-7(6)12/h2-4,11-12H,10H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyQYYCMLKLEWQKJK-VIFPVBQESA-N
XLogP0.36
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid (CID 130650508) is (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid is C[C@@](N)(C(=O)O)c1ccc(O)cc1O.
What is the InChIKey of (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid?
The InChIKey is QYYCMLKLEWQKJK-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11NO4/c1-9(10,8(13)14)6-3-2-5(11)4-7(6)12/h2-4,11-12H,10H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid?
(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 130650508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).