(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid

C21H20N2O7S — CID 87952568

IUPAC(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H20N2O7S/c24-13-15(12-21(26)27)23-31(28,29)19-7-2-1-6-18(19)30-11-10-14-4-3-5-17-16(14)8-9-20(25)22-17/h1-9,13,15,23H,10-12H2,(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyFPIIJYHJZUBYPC-HNNXBMFYSA-N
MW444.47 g/mol
LogP1.47
Rot. Bonds10

About (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid

(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid (PubChem CID 87952568) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
PubChem CID87952568
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cccc2[nH]c(=O)ccc12
InChIInChI=1S/C21H20N2O7S/c24-13-15(12-21(26)27)23-31(28,29)19-7-2-1-6-18(19)30-11-10-14-4-3-5-17-16(14)8-9-20(25)22-17/h1-9,13,15,23H,10-12H2,(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyFPIIJYHJZUBYPC-HNNXBMFYSA-N
XLogP1.47
TPSA142.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid (CID 87952568) is (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid is O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1OCCc1cccc2[nH]c(=O)ccc12.
What is the InChIKey of (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid?
The InChIKey is FPIIJYHJZUBYPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c24-13-15(12-21(26)27)23-31(28,29)19-7-2-1-6-18(19)30-11-10-14-4-3-5-17-16(14)8-9-20(25)22-17/h1-9,13,15,23H,10-12H2,(H,22,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid?
(3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid has a molecular weight of 444.47 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[2-[2-(2-oxo-1H-quinolin-5-yl)ethoxy]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 87952568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).