(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid

C11H15NO4 — CID 163585625

IUPAC(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
SMILESCC(C[C@H](N)C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-6(4-8(12)11(15)16)7-2-3-9(13)10(14)5-7/h2-3,5-6,8,13-14H,4,12H2,1H3,(H,15,16)/t6?,8-/m0/s1
InChIKeyGLFLZUHAKYTUNN-XDKWHASVSA-N
MW225.24 g/mol
LogP1.00
Rot. Bonds4

About (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid

(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid (PubChem CID 163585625) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
PubChem CID163585625
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid
SMILESCC(C[C@H](N)C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO4/c1-6(4-8(12)11(15)16)7-2-3-9(13)10(14)5-7/h2-3,5-6,8,13-14H,4,12H2,1H3,(H,15,16)/t6?,8-/m0/s1
InChIKeyGLFLZUHAKYTUNN-XDKWHASVSA-N
XLogP1.00
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid?
The IUPAC name of (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid (CID 163585625) is (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid is CC(C[C@H](N)C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid?
The InChIKey is GLFLZUHAKYTUNN-XDKWHASVSA-N. The full InChI is InChI=1S/C11H15NO4/c1-6(4-8(12)11(15)16)7-2-3-9(13)10(14)5-7/h2-3,5-6,8,13-14H,4,12H2,1H3,(H,15,16)/t6?,8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid?
(2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3,4-dihydroxyphenyl)pentanoic acid is sourced from PubChem (CID 163585625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).