tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate

C13H20N2O4S — CID 115756313

IUPACtert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)NS(N)(=O)=O
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)11(15-20(14,17)18)9-10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H2,14,17,18)
InChIKeyAGHNSRLXLCTYTR-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.73
Rot. Bonds5

About tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate

tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate (PubChem CID 115756313) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
PubChem CID115756313
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nametert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)NS(N)(=O)=O
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)11(15-20(14,17)18)9-10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H2,14,17,18)
InChIKeyAGHNSRLXLCTYTR-UHFFFAOYSA-N
XLogP0.73
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate
CID 176898171
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tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
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tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
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CID 11130916
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
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CID 101227384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate?
The IUPAC name of tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate (CID 115756313) is tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate.
What is the SMILES notation for tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate?
The canonical SMILES for tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)NS(N)(=O)=O.
What is the InChIKey of tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate?
The InChIKey is AGHNSRLXLCTYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(16)11(15-20(14,17)18)9-10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H2,14,17,18).
What are the key properties of tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate?
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate has a molecular weight of 300.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate is sourced from PubChem (CID 115756313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).