S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C27H29NO3S — CID 175818021

IUPACS-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3S/c1-20(28-25(30)31-26(2,3)4)24(29)32-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,28,30)/t20-/m0/s1
InChIKeyULYDRFRZMQNKKW-FQEVSTJZSA-N
MW447.60 g/mol
LogP6.15
Rot. Bonds6

About S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 175818021) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameS-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID175818021
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC NameS-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3S/c1-20(28-25(30)31-26(2,3)4)24(29)32-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,28,30)/t20-/m0/s1
InChIKeyULYDRFRZMQNKKW-FQEVSTJZSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid
CID 102432705
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
methyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoyl]amino]acetate
CID 131717668
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
tert-butyl N-[(2S)-1-[[(1R)-1-diphenylphosphinothioyl-2-methylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 132573915
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl N-[(2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
CID 23232898

Frequently Asked Questions

What is the IUPAC name of S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 175818021) is S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is C[C@H](NC(=O)OC(C)(C)C)C(=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is ULYDRFRZMQNKKW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-20(28-25(30)31-26(2,3)4)24(29)32-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,28,30)/t20-/m0/s1.
What are the key properties of S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 447.60 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 175818021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).