[(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate

C25H22F3NO4 — CID 10671530

IUPAC[(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)O[C@@H](c1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H22F3NO4/c26-25(27,28)23(29-24(31)32-17-19-12-6-2-7-13-19)22(20-14-8-3-9-15-20)33-21(30)16-18-10-4-1-5-11-18/h1-15,22-23H,16-17H2,(H,29,31)/t22-,23-/m0/s1
InChIKeyKDNDAUFXMYUWSN-GOTSBHOMSA-N
MW457.45 g/mol
LogP5.37
Rot. Bonds8

About [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate

[(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate (PubChem CID 10671530) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate.

Molecular Properties

Compound Name[(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate
PubChem CID10671530
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name[(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)O[C@@H](c1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H22F3NO4/c26-25(27,28)23(29-24(31)32-17-19-12-6-2-7-13-19)22(20-14-8-3-9-15-20)33-21(30)16-18-10-4-1-5-11-18/h1-15,22-23H,16-17H2,(H,29,31)/t22-,23-/m0/s1
InChIKeyKDNDAUFXMYUWSN-GOTSBHOMSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyloxycarbonyl-L-phenylalanine
CID 70878
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
Cathepsin L Inhibitor I
CID 16760359
L-Valinamide, N-((phenylmethoxy)carbonyl)glycyl-N-(3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)-, (S)-
CID 452985
N-[2-(Benzyloxy)ethyl]-2,2-diphenylacetamide
CID 597400
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Alanine, N-benzyloxycarbonyl-3-phenyl-, cyanomethyl ester, L-
CID 24313
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate?
The IUPAC name of [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate (CID 10671530) is [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate.
What is the SMILES notation for [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate?
The canonical SMILES for [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate is O=C(Cc1ccccc1)O[C@@H](c1ccccc1)[C@H](NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate?
The InChIKey is KDNDAUFXMYUWSN-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H22F3NO4/c26-25(27,28)23(29-24(31)32-17-19-12-6-2-7-13-19)22(20-14-8-3-9-15-20)33-21(30)16-18-10-4-1-5-11-18/h1-15,22-23H,16-17H2,(H,29,31)/t22-,23-/m0/s1.
What are the key properties of [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate?
[(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate has a molecular weight of 457.45 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate is sourced from PubChem (CID 10671530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).