[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid

C23H27N3O5S2 — CID 24857573

IUPAC[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2cccc(OC)c2)n1
InChIInChI=1S/C23H27N3O5S2/c1-3-18-15-32-23(24-18)21(14-17-7-10-19(11-8-17)26-33(28,29)30)25-22(27)12-9-16-5-4-6-20(13-16)31-2/h4-8,10-11,13,15,21,26H,3,9,12,14H2,1-2H3,(H,25,27)(H,28,29,30)/t21-/m0/s1
InChIKeyGBLHRFSKNLGKOI-NRFANRHFSA-N
MW489.62 g/mol
LogP3.96
Rot. Bonds11

About [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid (PubChem CID 24857573) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid
PubChem CID24857573
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2cccc(OC)c2)n1
InChIInChI=1S/C23H27N3O5S2/c1-3-18-15-32-23(24-18)21(14-17-7-10-19(11-8-17)26-33(28,29)30)25-22(27)12-9-16-5-4-6-20(13-16)31-2/h4-8,10-11,13,15,21,26H,3,9,12,14H2,1-2H3,(H,25,27)(H,28,29,30)/t21-/m0/s1
InChIKeyGBLHRFSKNLGKOI-NRFANRHFSA-N
XLogP3.96
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid (CID 24857573) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2cccc(OC)c2)n1.
What is the InChIKey of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid?
The InChIKey is GBLHRFSKNLGKOI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-3-18-15-32-23(24-18)21(14-17-7-10-19(11-8-17)26-33(28,29)30)25-22(27)12-9-16-5-4-6-20(13-16)31-2/h4-8,10-11,13,15,21,26H,3,9,12,14H2,1-2H3,(H,25,27)(H,28,29,30)/t21-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid has a molecular weight of 489.62 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[3-(3-methoxyphenyl)propanoylamino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).