[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate

C17H19NO5S — CID 142462159

IUPAC[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-24(20,21)23-13-16(15-10-6-3-7-11-15)18-17(19)22-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyUKCHEICHXMJINJ-INIZCTEOSA-N
MW349.41 g/mol
LogP2.63
Rot. Bonds7

About [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate

[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate (PubChem CID 142462159) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
PubChem CID142462159
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-24(20,21)23-13-16(15-10-6-3-7-11-15)18-17(19)22-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,18,19)/t16-/m0/s1
InChIKeyUKCHEICHXMJINJ-INIZCTEOSA-N
XLogP2.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.63
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

[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate
CID 142664065
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 18316337
benzyl N-[(1S)-4-chlorosulfonyl-1-phenylbutyl]carbamate
CID 11689462
hydroxy-oxo-[3-phenyl-3-(phenylmethoxycarbonylamino)propoxy]phosphanium
CID 172826308
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
CID 157156097

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate?
The IUPAC name of [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate (CID 142462159) is [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate is CS(=O)(=O)OC[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate?
The InChIKey is UKCHEICHXMJINJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-24(20,21)23-13-16(15-10-6-3-7-11-15)18-17(19)22-12-14-8-4-2-5-9-14/h2-11,16H,12-13H2,1H3,(H,18,19)/t16-/m0/s1.
What are the key properties of [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate?
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate has a molecular weight of 349.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate is sourced from PubChem (CID 142462159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).