(3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid

C19H18F2N2O5S — CID 99781213

IUPAC(3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid
SMILESNS(=O)(=O)c1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2F)cc2c1CCC2
InChIInChI=1S/C19H18F2N2O5S/c20-12-4-5-14(15(21)8-12)16(9-18(24)25)23-19(26)11-6-10-2-1-3-13(10)17(7-11)29(22,27)28/h4-8,16H,1-3,9H2,(H,23,26)(H,24,25)(H2,22,27,28)/t16-/m0/s1
InChIKeySJBOKOQOCHRIGR-INIZCTEOSA-N
MW424.43 g/mol
LogP2.05
Rot. Bonds6

About (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid

(3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid (PubChem CID 99781213) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid
PubChem CID99781213
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name(3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid
SMILESNS(=O)(=O)c1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2F)cc2c1CCC2
InChIInChI=1S/C19H18F2N2O5S/c20-12-4-5-14(15(21)8-12)16(9-18(24)25)23-19(26)11-6-10-2-1-3-13(10)17(7-11)29(22,27)28/h4-8,16H,1-3,9H2,(H,23,26)(H,24,25)(H2,22,27,28)/t16-/m0/s1
InChIKeySJBOKOQOCHRIGR-INIZCTEOSA-N
XLogP2.05
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid (CID 99781213) is (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid is NS(=O)(=O)c1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2F)cc2c1CCC2.
What is the InChIKey of (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid?
The InChIKey is SJBOKOQOCHRIGR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c20-12-4-5-14(15(21)8-12)16(9-18(24)25)23-19(26)11-6-10-2-1-3-13(10)17(7-11)29(22,27)28/h4-8,16H,1-3,9H2,(H,23,26)(H,24,25)(H2,22,27,28)/t16-/m0/s1.
What are the key properties of (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid?
(3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid has a molecular weight of 424.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-difluorophenyl)-3-[(7-sulfamoyl-2,3-dihydro-1H-indene-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 99781213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).