methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate

C13H19NO4S — CID 64697632

IUPACmethyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(CCN)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-18-13(15)8-10-19(16,17)12(7-9-14)11-5-3-2-4-6-11/h2-6,12H,7-10,14H2,1H3
InChIKeyZYRNXRUDDINBGB-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.05
Rot. Bonds7

About methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate

methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate (PubChem CID 64697632) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate
PubChem CID64697632
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(CCN)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-18-13(15)8-10-19(16,17)12(7-9-14)11-5-3-2-4-6-11/h2-6,12H,7-10,14H2,1H3
InChIKeyZYRNXRUDDINBGB-UHFFFAOYSA-N
XLogP1.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-aminobutan-2-ylsulfonyl)propanoate
CID 64697839
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 8-amino-7-phenyloctanoate
CID 10060632
methyl 4-(4-aminobutanoylamino)-4-phenylbutanoate
CID 119320311
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 3-[3-aminopropyl(benzyl)sulfamoyl]propanoate
CID 107366691
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
N-(2-aminoethyl)-3-(1-phenylethylsulfonyl)propanamide
CID 82182752

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate (CID 64697632) is methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)C(CCN)c1ccccc1.
What is the InChIKey of methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate?
The InChIKey is ZYRNXRUDDINBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-18-13(15)8-10-19(16,17)12(7-9-14)11-5-3-2-4-6-11/h2-6,12H,7-10,14H2,1H3.
What are the key properties of methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate?
methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate has a molecular weight of 285.37 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-1-phenylpropyl)sulfonylpropanoate is sourced from PubChem (CID 64697632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).