(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid

C7H9N5O2S — CID 73334745

IUPAC(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
SMILES[N-]=[N+]=NCc1cnc(C[C@H](N)C(=O)O)s1
InChIInChI=1S/C7H9N5O2S/c8-5(7(13)14)1-6-10-2-4(15-6)3-11-12-9/h2,5H,1,3,8H2,(H,13,14)/t5-/m0/s1
InChIKeyVRGIWMDZGYJPKG-YFKPBYRVSA-N
MW227.25 g/mol
LogP0.91
Rot. Bonds5

About (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid

(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 73334745) has the molecular formula C7H9N5O2S and a molecular weight of 227.25 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID73334745
Molecular FormulaC7H9N5O2S
Molecular Weight227.25 g/mol
Exact Mass227.05
IUPAC Name(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid
SMILES[N-]=[N+]=NCc1cnc(C[C@H](N)C(=O)O)s1
InChIInChI=1S/C7H9N5O2S/c8-5(7(13)14)1-6-10-2-4(15-6)3-11-12-9/h2,5H,1,3,8H2,(H,13,14)/t5-/m0/s1
InChIKeyVRGIWMDZGYJPKG-YFKPBYRVSA-N
XLogP0.91
TPSA124.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid (CID 73334745) is (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid is [N-]=[N+]=NCc1cnc(C[C@H](N)C(=O)O)s1.
What is the InChIKey of (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is VRGIWMDZGYJPKG-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9N5O2S/c8-5(7(13)14)1-6-10-2-4(15-6)3-11-12-9/h2,5H,1,3,8H2,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid?
(2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 227.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(azidomethyl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 73334745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).