tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate

C14H20FNO5S — CID 167725207

IUPACtert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate
SMILESCOc1ccc(CC(N)C(=O)OC(C)(C)C)cc1S(=O)(=O)F
InChIInChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)10(16)7-9-5-6-11(20-4)12(8-9)22(15,18)19/h5-6,8,10H,7,16H2,1-4H3
InChIKeyURASQCFZZMIGKD-UHFFFAOYSA-N
MW333.38 g/mol
LogP1.56
Rot. Bonds5

About tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate

tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate (PubChem CID 167725207) has the molecular formula C14H20FNO5S and a molecular weight of 333.38 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate
PubChem CID167725207
Molecular FormulaC14H20FNO5S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Nametert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate
SMILESCOc1ccc(CC(N)C(=O)OC(C)(C)C)cc1S(=O)(=O)F
InChIInChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)10(16)7-9-5-6-11(20-4)12(8-9)22(15,18)19/h5-6,8,10H,7,16H2,1-4H3
InChIKeyURASQCFZZMIGKD-UHFFFAOYSA-N
XLogP1.56
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
3-(3-fluorosulfonyl-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167723993
tert-butyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 10857989
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
N-[5-[(2R)-2-aminopropyl]-2-methoxyphenyl]sulfonylacetamide
CID 22837083
N-[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]acetamide
CID 14099978
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391
tert-butyl (2R)-2-amino-3-[4-(fluoromethoxy)phenyl]propanoate
CID 71164693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate (CID 167725207) is tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate is COc1ccc(CC(N)C(=O)OC(C)(C)C)cc1S(=O)(=O)F.
What is the InChIKey of tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate?
The InChIKey is URASQCFZZMIGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO5S/c1-14(2,3)21-13(17)10(16)7-9-5-6-11(20-4)12(8-9)22(15,18)19/h5-6,8,10H,7,16H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate?
tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate has a molecular weight of 333.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(3-fluorosulfonyl-4-methoxyphenyl)propanoate is sourced from PubChem (CID 167725207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).