(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate

C20H16F5NO5 — CID 101461044

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccccc1
InChIInChI=1S/C20H16F5NO5/c1-20(2,3)31-19(29)26-15(16(27)9-7-5-4-6-8-9)18(28)30-17-13(24)11(22)10(21)12(23)14(17)25/h4-8,15H,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyCZHGBLKAUYTISO-HNNXBMFYSA-N
MW445.34 g/mol
LogP4.06
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate (PubChem CID 101461044) has the molecular formula C20H16F5NO5 and a molecular weight of 445.34 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate
PubChem CID101461044
Molecular FormulaC20H16F5NO5
Molecular Weight445.34 g/mol
Exact Mass445.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccccc1
InChIInChI=1S/C20H16F5NO5/c1-20(2,3)31-19(29)26-15(16(27)9-7-5-4-6-8-9)18(28)30-17-13(24)11(22)10(21)12(23)14(17)25/h4-8,15H,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyCZHGBLKAUYTISO-HNNXBMFYSA-N
XLogP4.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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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Related Compounds

tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
1-O-methyl 4-O-(2,3,4,5,6-pentafluorophenyl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 11133712
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate (CID 101461044) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate?
The InChIKey is CZHGBLKAUYTISO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16F5NO5/c1-20(2,3)31-19(29)26-15(16(27)9-7-5-4-6-8-9)18(28)30-17-13(24)11(22)10(21)12(23)14(17)25/h4-8,15H,1-3H3,(H,26,29)/t15-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate has a molecular weight of 445.34 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 101461044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).