2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid

C24H23NO5S — CID 515158

IUPAC2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
SMILESC[C@H](NC(=O)Cc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C24H23NO5S/c1-17(19-7-3-2-4-8-19)25-23(26)15-18-6-5-9-21(14-18)20-10-12-22(13-11-20)31(29,30)16-24(27)28/h2-14,17H,15-16H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyBTZDSENLZFIOIZ-KRWDZBQOSA-N
MW437.52 g/mol
LogP3.63
Rot. Bonds8

About 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 515158) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID515158
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid
SMILESC[C@H](NC(=O)Cc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C24H23NO5S/c1-17(19-7-3-2-4-8-19)25-23(26)15-18-6-5-9-21(14-18)20-10-12-22(13-11-20)31(29,30)16-24(27)28/h2-14,17H,15-16H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyBTZDSENLZFIOIZ-KRWDZBQOSA-N
XLogP3.63
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid (CID 515158) is 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid is C[C@H](NC(=O)Cc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is BTZDSENLZFIOIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-17(19-7-3-2-4-8-19)25-23(26)15-18-6-5-9-21(14-18)20-10-12-22(13-11-20)31(29,30)16-24(27)28/h2-14,17H,15-16H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 437.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 515158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).