tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate

C19H29NO7S — CID 87296361

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)NCC(C(=O)OC(C)(C)C)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C19H29NO7S/c1-18(2,3)25-16(21)15(12-20-17(22)26-19(4,5)6)13-9-8-10-14(11-13)27-28(7,23)24/h8-11,15H,12H2,1-7H3,(H,20,22)
InChIKeyQHRFXIKRNHIHFM-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate (PubChem CID 87296361) has the molecular formula C19H29NO7S and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
PubChem CID87296361
Molecular FormulaC19H29NO7S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)NCC(C(=O)OC(C)(C)C)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C19H29NO7S/c1-18(2,3)25-16(21)15(12-20-17(22)26-19(4,5)6)13-9-8-10-14(11-13)27-28(7,23)24/h8-11,15H,12H2,1-7H3,(H,20,22)
InChIKeyQHRFXIKRNHIHFM-UHFFFAOYSA-N
XLogP2.97
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2-amino-3-(3-methylsulfonyloxyphenyl)butanedioate
CID 87298007
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-propan-2-ylphenyl] methanesulfonate
CID 86647426
methyl 2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176719173
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
tert-butyl N-[(2S)-2-amino-2-(3-iodophenyl)ethyl]carbamate
CID 99909259
2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
CID 23034305
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 25147172
methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66599860
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate (CID 87296361) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate is CC(C)(C)OC(=O)NCC(C(=O)OC(C)(C)C)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate?
The InChIKey is QHRFXIKRNHIHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO7S/c1-18(2,3)25-16(21)15(12-20-17(22)26-19(4,5)6)13-9-8-10-14(11-13)27-28(7,23)24/h8-11,15H,12H2,1-7H3,(H,20,22).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate has a molecular weight of 415.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 87296361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).