(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

C18H16F3NO7S — CID 21345424

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16F3NO7S/c19-18(20,21)30(26,27)29-14-8-6-12(7-9-14)10-15(16(23)24)22-17(25)28-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyRMHPNDRULOXHCH-HNNXBMFYSA-N
MW447.39 g/mol
LogP2.84
Rot. Bonds8

About (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (PubChem CID 21345424) has the molecular formula C18H16F3NO7S and a molecular weight of 447.39 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
PubChem CID21345424
Molecular FormulaC18H16F3NO7S
Molecular Weight447.39 g/mol
Exact Mass447.06
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16F3NO7S/c19-18(20,21)30(26,27)29-14-8-6-12(7-9-14)10-15(16(23)24)22-17(25)28-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m0/s1
InChIKeyRMHPNDRULOXHCH-HNNXBMFYSA-N
XLogP2.84
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (CID 21345424) is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The InChIKey is RMHPNDRULOXHCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F3NO7S/c19-18(20,21)30(26,27)29-14-8-6-12(7-9-14)10-15(16(23)24)22-17(25)28-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H,22,25)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid has a molecular weight of 447.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 21345424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).