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

C22H25N3O4S2 — CID 24816136

IUPAC[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25N3O4S2/c1-22(2,3)21(26)24-18(13-15-9-11-17(12-10-15)25-31(27,28)29)20-23-19(14-30-20)16-7-5-4-6-8-16/h4-12,14,18,25H,13H2,1-3H3,(H,24,26)(H,27,28,29)/t18-/m0/s1
InChIKeyIHLNYOYOOXRVFX-SFHVURJKSA-N
MW459.59 g/mol
LogP4.47
Rot. Bonds7

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

[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24816136) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24816136
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25N3O4S2/c1-22(2,3)21(26)24-18(13-15-9-11-17(12-10-15)25-31(27,28)29)20-23-19(14-30-20)16-7-5-4-6-8-16/h4-12,14,18,25H,13H2,1-3H3,(H,24,26)(H,27,28,29)/t18-/m0/s1
InChIKeyIHLNYOYOOXRVFX-SFHVURJKSA-N
XLogP4.47
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.47
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-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid with MolForge

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Related Compounds

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CID 46700782
4-((S)-2-(4-ethylthiazol-2-yl)-2-((S)-2-(methoxycarbonyl)-4-methylpentanamido)ethyl)phenylsulfamic acid
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N-(4-(2-methylthiazol-4-yl)phenyl)-2-phenylacetamide
CID 2110572
3,3-dimethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 7152314
2-methyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 704426
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24816136) is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is IHLNYOYOOXRVFX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-22(2,3)21(26)24-18(13-15-9-11-17(12-10-15)25-31(27,28)29)20-23-19(14-30-20)16-7-5-4-6-8-16/h4-12,14,18,25H,13H2,1-3H3,(H,24,26)(H,27,28,29)/t18-/m0/s1.
What are the key properties of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 459.59 g/mol, XLogP of 4.47, 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-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).