tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate

C17H25NO6S — CID 138606235

IUPACtert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO6S/c1-17(2,3)24-15(19)9-11-25(21,22)12-10-18-16(20)23-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,20)
InChIKeyZUPMDUNZTHTLDC-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.06
Rot. Bonds8

About tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate

tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate (PubChem CID 138606235) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
PubChem CID138606235
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Nametert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO6S/c1-17(2,3)24-15(19)9-11-25(21,22)12-10-18-16(20)23-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,20)
InChIKeyZUPMDUNZTHTLDC-UHFFFAOYSA-N
XLogP2.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 167171352
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate?
The IUPAC name of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate (CID 138606235) is tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate is CC(C)(C)OC(=O)CCS(=O)(=O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate?
The InChIKey is ZUPMDUNZTHTLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-17(2,3)24-15(19)9-11-25(21,22)12-10-18-16(20)23-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate?
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate has a molecular weight of 371.46 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate is sourced from PubChem (CID 138606235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).