[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate

C20H25NO5S — CID 14413387

IUPAC[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-15-10-12-17(13-11-15)27(23,24)25-14-18(16-8-6-5-7-9-16)21-19(22)26-20(2,3)4/h5-13,18H,14H2,1-4H3,(H,21,22)/t18-/m0/s1
InChIKeyXGEQEGQNAGVHDE-SFHVURJKSA-N
MW391.49 g/mol
LogP3.97
Rot. Bonds6

About [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate

[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate (PubChem CID 14413387) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate
PubChem CID14413387
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO5S/c1-15-10-12-17(13-11-15)27(23,24)25-14-18(16-8-6-5-7-9-16)21-19(22)26-20(2,3)4/h5-13,18H,14H2,1-4H3,(H,21,22)/t18-/m0/s1
InChIKeyXGEQEGQNAGVHDE-SFHVURJKSA-N
XLogP3.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester
CID 11723227
[2-[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 4-methylbenzenesulfonate
CID 57403229
trans-4-(tert-Butoxycarbonylamino)cyclohexyl 4-methylbenzenesulphonate
CID 20819623
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate
CID 44575116
2-(Phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate
CID 5205324
(4R,5R)-4-(2-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164679419
(4R)-4-(2-fluorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164679420
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 135049948
(2S)-2-[(tert-butoxycarbonyl)amino]-2-phenylethyl methanesulfonate
CID 10335849
2-(2-fluorophenyl)ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 6736837
Boc-bAla(2R-OTos,3S-Ph(2-F))-OH
CID 54442899
methyl (2R,3S)-3-tert-butoxycarbonylamino-2-tosyloxy-3-(2-fluorophenyl)propionate
CID 57286434

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate (CID 14413387) is [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate?
The InChIKey is XGEQEGQNAGVHDE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15-10-12-17(13-11-15)27(23,24)25-14-18(16-8-6-5-7-9-16)21-19(22)26-20(2,3)4/h5-13,18H,14H2,1-4H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate?
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate has a molecular weight of 391.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14413387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).