(2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

C25H19F5N2O5 — CID 134873010

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H19F5N2O5/c26-18-19(27)21(29)23(22(30)20(18)28)37-24(34)16(11-14-7-3-1-4-8-14)32-17(33)12-31-25(35)36-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,31,35)(H,32,33)/t16-/m0/s1
InChIKeyCJWQYYGRLYHIFK-INIZCTEOSA-N
MW522.43 g/mol
LogP3.94
Rot. Bonds9

About (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 134873010) has the molecular formula C25H19F5N2O5 and a molecular weight of 522.43 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID134873010
Molecular FormulaC25H19F5N2O5
Molecular Weight522.43 g/mol
Exact Mass522.12
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H19F5N2O5/c26-18-19(27)21(29)23(22(30)20(18)28)37-24(34)16(11-14-7-3-1-4-8-14)32-17(33)12-31-25(35)36-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,31,35)(H,32,33)/t16-/m0/s1
InChIKeyCJWQYYGRLYHIFK-INIZCTEOSA-N
XLogP3.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (CID 134873010) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is O=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is CJWQYYGRLYHIFK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19F5N2O5/c26-18-19(27)21(29)23(22(30)20(18)28)37-24(34)16(11-14-7-3-1-4-8-14)32-17(33)12-31-25(35)36-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,31,35)(H,32,33)/t16-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 522.43 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 134873010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).