[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H34F3NO6S — CID 10721750

IUPAC[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C(=O)SC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H34F3NO6S/c1-25(2,3)38-24(35)32-20(18-14-10-8-11-15-18)21(22(33)39-26(4,5)6)37-23(34)27(36-7,28(29,30)31)19-16-12-9-13-17-19/h8-17,20-21H,1-7H3,(H,32,35)/t20-,21+,27+/m0/s1
InChIKeyOBMGYLFYINJHKM-FYQCMVGJSA-N
MW569.64 g/mol
LogP6.33
Rot. Bonds8

About [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10721750) has the molecular formula C28H34F3NO6S and a molecular weight of 569.64 g/mol. Its IUPAC name is [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10721750
Molecular FormulaC28H34F3NO6S
Molecular Weight569.64 g/mol
Exact Mass569.21
IUPAC Name[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@@H](C(=O)SC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H34F3NO6S/c1-25(2,3)38-24(35)32-20(18-14-10-8-11-15-18)21(22(33)39-26(4,5)6)37-23(34)27(36-7,28(29,30)31)19-16-12-9-13-17-19/h8-17,20-21H,1-7H3,(H,32,35)/t20-,21+,27+/m0/s1
InChIKeyOBMGYLFYINJHKM-FYQCMVGJSA-N
XLogP6.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23789359
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23237782
[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10393941
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10721750) is [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H](C(=O)SC(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OBMGYLFYINJHKM-FYQCMVGJSA-N. The full InChI is InChI=1S/C28H34F3NO6S/c1-25(2,3)38-24(35)32-20(18-14-10-8-11-15-18)21(22(33)39-26(4,5)6)37-23(34)27(36-7,28(29,30)31)19-16-12-9-13-17-19/h8-17,20-21H,1-7H3,(H,32,35)/t20-,21+,27+/m0/s1.
What are the key properties of [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 569.64 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10721750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).