(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid

C18H21NO5S — CID 1266545

IUPAC(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@@H](CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-2-24-16-10-8-15(9-11-16)17(12-18(20)21)19-25(22,23)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyIIEIWLRWUKJECW-QGZVFWFLSA-N
MW363.44 g/mol
LogP2.72
Rot. Bonds9

About (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid

(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 1266545) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
PubChem CID1266545
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@@H](CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-2-24-16-10-8-15(9-11-16)17(12-18(20)21)19-25(22,23)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyIIEIWLRWUKJECW-QGZVFWFLSA-N
XLogP2.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305
3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 4645944
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 738792
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(3S)-3-[[3-(4-ethoxyphenyl)-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 2259489
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
3-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82839464
3-(4-ethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3938884
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid (CID 1266545) is (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid is CCOc1ccc([C@@H](CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is IIEIWLRWUKJECW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-2-24-16-10-8-15(9-11-16)17(12-18(20)21)19-25(22,23)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid?
(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 1266545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).