(4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate

C17H17FN4O2 — CID 102398759

IUPAC(4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESC[C@@H](NC[C@H](N=[N+]=[N-])C(=O)Oc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H17FN4O2/c1-12(13-5-3-2-4-6-13)20-11-16(21-22-19)17(23)24-15-9-7-14(18)8-10-15/h2-10,12,16,20H,11H2,1H3/t12-,16+/m1/s1
InChIKeyLKLSBJLKXHHADD-WBMJQRKESA-N
MW328.35 g/mol
LogP3.76
Rot. Bonds7

About (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate

(4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate (PubChem CID 102398759) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Name(4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
PubChem CID102398759
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name(4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESC[C@@H](NC[C@H](N=[N+]=[N-])C(=O)Oc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C17H17FN4O2/c1-12(13-5-3-2-4-6-13)20-11-16(21-22-19)17(23)24-15-9-7-14(18)8-10-15/h2-10,12,16,20H,11H2,1H3/t12-,16+/m1/s1
InChIKeyLKLSBJLKXHHADD-WBMJQRKESA-N
XLogP3.76
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
The IUPAC name of (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate (CID 102398759) is (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate.
What is the SMILES notation for (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
The canonical SMILES for (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate is C[C@@H](NC[C@H](N=[N+]=[N-])C(=O)Oc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
The InChIKey is LKLSBJLKXHHADD-WBMJQRKESA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-12(13-5-3-2-4-6-13)20-11-16(21-22-19)17(23)24-15-9-7-14(18)8-10-15/h2-10,12,16,20H,11H2,1H3/t12-,16+/m1/s1.
What are the key properties of (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate?
(4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate has a molecular weight of 328.35 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (2S)-2-azido-3-[[(1R)-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 102398759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).