methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate

C11H16N2O4S — CID 58863518

IUPACmethyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10(12)7-8-3-5-9(6-4-8)13-18(2,15)16/h3-6,10,13H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyHRQFMRFLIOHJPV-JTQLQIEISA-N
MW272.33 g/mol
LogP0.10
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate (PubChem CID 58863518) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
PubChem CID58863518
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10(12)7-8-3-5-9(6-4-8)13-18(2,15)16/h3-6,10,13H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyHRQFMRFLIOHJPV-JTQLQIEISA-N
XLogP0.10
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
methyl 3-(4-fluorophenyl)-2-[4-(methanesulfonamido)anilino]propanoate
CID 86804274
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2R)-2-(1,3-dioxoinden-2-yl)-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58856192
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
CID 22898731
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate (CID 58863518) is methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate?
The InChIKey is HRQFMRFLIOHJPV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-11(14)10(12)7-8-3-5-9(6-4-8)13-18(2,15)16/h3-6,10,13H,7,12H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate has a molecular weight of 272.33 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate is sourced from PubChem (CID 58863518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).