(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid

C9H10N4O3 — CID 3035579

IUPAC(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid
SMILES[N-]=[N+]=Nc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)/t6-/m0/s1
InChIKeyVGCRDUSYLLNJSS-LURJTMIESA-N
MW222.20 g/mol
LogP1.29
Rot. Bonds4

About (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid

(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid (PubChem CID 3035579) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid
PubChem CID3035579
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid
SMILES[N-]=[N+]=Nc1cc(C[C@H](N)C(=O)O)ccc1O
InChIInChI=1S/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)/t6-/m0/s1
InChIKeyVGCRDUSYLLNJSS-LURJTMIESA-N
XLogP1.29
TPSA132.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid (CID 3035579) is (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid is [N-]=[N+]=Nc1cc(C[C@H](N)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid?
The InChIKey is VGCRDUSYLLNJSS-LURJTMIESA-N. The full InChI is InChI=1S/C9H10N4O3/c10-6(9(15)16)3-5-1-2-8(14)7(4-5)12-13-11/h1-2,4,6,14H,3,10H2,(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-azido-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 3035579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).