2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid

C23H24N2O4S — CID 99984493

IUPAC2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESC[C@H](Nc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C23H24N2O4S/c1-16(18-9-5-3-6-10-18)24-22-14-13-20(15-21(22)23(26)27)30(28,29)25-17(2)19-11-7-4-8-12-19/h3-17,24-25H,1-2H3,(H,26,27)/t16-,17-/m0/s1
InChIKeyIKXVPCRAVNLGBP-IRXDYDNUSA-N
MW424.52 g/mol
LogP4.60
Rot. Bonds8

About 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid

2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid (PubChem CID 99984493) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
PubChem CID99984493
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
SMILESC[C@H](Nc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C23H24N2O4S/c1-16(18-9-5-3-6-10-18)24-22-14-13-20(15-21(22)23(26)27)30(28,29)25-17(2)19-11-7-4-8-12-19/h3-17,24-25H,1-2H3,(H,26,27)/t16-,17-/m0/s1
InChIKeyIKXVPCRAVNLGBP-IRXDYDNUSA-N
XLogP4.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid (CID 99984493) is 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid is C[C@H](Nc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
The InChIKey is IKXVPCRAVNLGBP-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16(18-9-5-3-6-10-18)24-22-14-13-20(15-21(22)23(26)27)30(28,29)25-17(2)19-11-7-4-8-12-19/h3-17,24-25H,1-2H3,(H,26,27)/t16-,17-/m0/s1.
What are the key properties of 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid?
2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99984493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).