[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate

C16H25NO5S — CID 135016741

IUPAC[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate
SMILESC[C@@H](C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C16H25NO5S/c1-12(22-23(5,19)20)11-14(13-9-7-6-8-10-13)17-15(18)21-16(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyZULVKOUIRXALCL-JSGCOSHPSA-N
MW343.45 g/mol
LogP3.01
Rot. Bonds6

About [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate

[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate (PubChem CID 135016741) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate
PubChem CID135016741
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate
SMILESC[C@@H](C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C16H25NO5S/c1-12(22-23(5,19)20)11-14(13-9-7-6-8-10-13)17-15(18)21-16(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyZULVKOUIRXALCL-JSGCOSHPSA-N
XLogP3.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.01
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

Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester
CID 11723227
ethyl (E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate
CID 71659091
(E,3S)-3-(tert-butoxycarbonylamino)-4-phenyl-but-1-ene-1-sulfonate; tetrabutylammonium
CID 71659092
tert-butyl N-[(1S,2S)-3-hydroxy-2-methyl-1-phenylpropyl]carbamate
CID 102153759
(S)-[1-(3-fluoro-phenyl)-3-hydroxy-propyl]-carbamic acid tert-butyl ester
CID 27281789
octyl N-benzylcarbamate
CID 18954165
tert-butyl N-[[2-[(E)-2-(butylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156751
tert-butyl N-[[2-[(E)-2-(cyclopentylsulfamoyl)ethenyl]phenyl]methyl]carbamate
CID 60156753
(4S,6S)-6-(2-methylpropyl)-4-phenyl-1,3-oxazinan-2-one
CID 101155622
(R)-N-Boc-3-amino-3-phenylpropan-1-ol
CID 7016521
(S)-Boc-3-Amino-3-phenylpropan-1-ol
CID 7172194

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
The IUPAC name of [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate (CID 135016741) is [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate is C[C@@H](C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
The InChIKey is ZULVKOUIRXALCL-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-12(22-23(5,19)20)11-14(13-9-7-6-8-10-13)17-15(18)21-16(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate?
[(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate has a molecular weight of 343.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] methanesulfonate is sourced from PubChem (CID 135016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).