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

C22H25N3O4S2 — CID 24857472

IUPAC[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2ccccc2)n1
InChIInChI=1S/C22H25N3O4S2/c1-2-18-15-30-22(23-18)20(24-21(26)13-10-16-6-4-3-5-7-16)14-17-8-11-19(12-9-17)25-31(27,28)29/h3-9,11-12,15,20,25H,2,10,13-14H2,1H3,(H,24,26)(H,27,28,29)/t20-/m0/s1
InChIKeyUIAZWGVZVAATRB-FQEVSTJZSA-N
MW459.59 g/mol
LogP3.95
Rot. Bonds10

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

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid (PubChem CID 24857472) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid
PubChem CID24857472
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2ccccc2)n1
InChIInChI=1S/C22H25N3O4S2/c1-2-18-15-30-22(23-18)20(24-21(26)13-10-16-6-4-3-5-7-16)14-17-8-11-19(12-9-17)25-31(27,28)29/h3-9,11-12,15,20,25H,2,10,13-14H2,1H3,(H,24,26)(H,27,28,29)/t20-/m0/s1
InChIKeyUIAZWGVZVAATRB-FQEVSTJZSA-N
XLogP3.95
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid (CID 24857472) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)CCc2ccccc2)n1.
What is the InChIKey of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid?
The InChIKey is UIAZWGVZVAATRB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-18-15-30-22(23-18)20(24-21(26)13-10-16-6-4-3-5-7-16)14-17-8-11-19(12-9-17)25-31(27,28)29/h3-9,11-12,15,20,25H,2,10,13-14H2,1H3,(H,24,26)(H,27,28,29)/t20-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid has a molecular weight of 459.59 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-(3-phenylpropanoylamino)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24857472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).