(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate

C27H34F5NO5Si — CID 11444551

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate
SMILESCC(C)[Si](OC(=O)N[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H](C)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C27H34F5NO5Si/c1-14(2)39(15(3)4,16(5)6)38-27(35)33-24(17(7)36-13-18-11-9-8-10-12-18)26(34)37-25-22(31)20(29)19(28)21(30)23(25)32/h8-12,14-17,24H,13H2,1-7H3,(H,33,35)/t17-,24+/m1/s1
InChIKeyQPHFNGMCHACZBE-OSPHWJPCSA-N
MW575.65 g/mol
LogP7.16
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate (PubChem CID 11444551) has the molecular formula C27H34F5NO5Si and a molecular weight of 575.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate
PubChem CID11444551
Molecular FormulaC27H34F5NO5Si
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate
SMILESCC(C)[Si](OC(=O)N[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H](C)OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C27H34F5NO5Si/c1-14(2)39(15(3)4,16(5)6)38-27(35)33-24(17(7)36-13-18-11-9-8-10-12-18)26(34)37-25-22(31)20(29)19(28)21(30)23(25)32/h8-12,14-17,24H,13H2,1-7H3,(H,33,35)/t17-,24+/m1/s1
InChIKeyQPHFNGMCHACZBE-OSPHWJPCSA-N
XLogP7.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 57.16
H-Bond Donors ≤ 51
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
[(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
CID 101081632
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
CID 101449070
(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 59417479
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 74324961
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate (CID 11444551) is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate is CC(C)[Si](OC(=O)N[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H](C)OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate?
The InChIKey is QPHFNGMCHACZBE-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H34F5NO5Si/c1-14(2)39(15(3)4,16(5)6)38-27(35)33-24(17(7)36-13-18-11-9-8-10-12-18)26(34)37-25-22(31)20(29)19(28)21(30)23(25)32/h8-12,14-17,24H,13H2,1-7H3,(H,33,35)/t17-,24+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate?
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate has a molecular weight of 575.65 g/mol, XLogP of 7.16, 11 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,3R)-3-phenylmethoxy-2-[tri(propan-2-yl)silyloxycarbonylamino]butanoate is sourced from PubChem (CID 11444551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).