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

C18H25N3O4S2 — CID 24816063

IUPAC[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C18H25N3O4S2/c1-5-13-11-26-16(19-13)15(20-17(22)18(2,3)4)10-12-6-8-14(9-7-12)21-27(23,24)25/h6-9,11,15,21H,5,10H2,1-4H3,(H,20,22)(H,23,24,25)/t15-/m0/s1
InChIKeyYDMOYGLNUKECPA-HNNXBMFYSA-N
MW411.55 g/mol
LogP3.37
Rot. Bonds7

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

[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24816063) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24816063
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C18H25N3O4S2/c1-5-13-11-26-16(19-13)15(20-17(22)18(2,3)4)10-12-6-8-14(9-7-12)21-27(23,24)25/h6-9,11,15,21H,5,10H2,1-4H3,(H,20,22)(H,23,24,25)/t15-/m0/s1
InChIKeyYDMOYGLNUKECPA-HNNXBMFYSA-N
XLogP3.37
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.37
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-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)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

Related Compounds

4-((S)-2-(4-ethylthiazol-2-yl)-2-((S)-2-(methoxycarbonyl)-4-methylpentanamido)ethyl)phenylsulfamic acid
CID 24815971
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4803987
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
CID 24815028
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815874
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815875
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815876
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24816374
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857291
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864681
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864682
[4-[(2S)-2-(4-tert-butyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864683

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24816063) is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)C(C)(C)C)n1.
What is the InChIKey of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is YDMOYGLNUKECPA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-5-13-11-26-16(19-13)15(20-17(22)18(2,3)4)10-12-6-8-14(9-7-12)21-27(23,24)25/h6-9,11,15,21H,5,10H2,1-4H3,(H,20,22)(H,23,24,25)/t15-/m0/s1.
What are the key properties of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 411.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).