benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate

C17H20N2O4S — CID 174669544

IUPACbenzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate
SMILESNC(c1ccccc1)C(CS(N)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O4S/c18-16(14-9-5-2-6-10-14)15(12-24(19,21)22)17(20)23-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12,18H2,(H2,19,21,22)
InChIKeyVYZRFILRFYVHIR-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.33
Rot. Bonds7

About benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate

benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate (PubChem CID 174669544) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate
PubChem CID174669544
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namebenzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate
SMILESNC(c1ccccc1)C(CS(N)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O4S/c18-16(14-9-5-2-6-10-14)15(12-24(19,21)22)17(20)23-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12,18H2,(H2,19,21,22)
InChIKeyVYZRFILRFYVHIR-UHFFFAOYSA-N
XLogP1.33
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2-amino-2-hydroxyacetate
CID 123342440
2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174251268
4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid
CID 174331806
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2,3-diaminopropanoate
CID 19891176
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl 3-butan-2-ylsulfonyl-2-methylpropanoate
CID 106483851

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate?
The IUPAC name of benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate (CID 174669544) is benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate.
What is the SMILES notation for benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate?
The canonical SMILES for benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate is NC(c1ccccc1)C(CS(N)(=O)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate?
The InChIKey is VYZRFILRFYVHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c18-16(14-9-5-2-6-10-14)15(12-24(19,21)22)17(20)23-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12,18H2,(H2,19,21,22).
What are the key properties of benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate?
benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate has a molecular weight of 348.42 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate is sourced from PubChem (CID 174669544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).