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

C22H25N3O5S2 — CID 24816061

IUPAC[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25N3O5S2/c1-22(2,3)30-21(26)24-18(13-15-9-11-17(12-10-15)25-32(27,28)29)20-23-19(14-31-20)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
InChIKeyOGXLOMHMFQEQGZ-SFHVURJKSA-N
MW475.59 g/mol
LogP4.83
Rot. Bonds7

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

[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24816061) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24816061
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H25N3O5S2/c1-22(2,3)30-21(26)24-18(13-15-9-11-17(12-10-15)25-32(27,28)29)20-23-19(14-31-20)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
InChIKeyOGXLOMHMFQEQGZ-SFHVURJKSA-N
XLogP4.83
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.83
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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Related Compounds

Razuprotafib
CID 46700782
4-((S)-2-(4-ethylthiazol-2-yl)-2-((S)-2-(methoxycarbonyl)-4-methylpentanamido)ethyl)phenylsulfamic acid
CID 24815971
[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
[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864684

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24816061) is [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is OGXLOMHMFQEQGZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-22(2,3)30-21(26)24-18(13-15-9-11-17(12-10-15)25-32(27,28)29)20-23-19(14-31-20)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-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 475.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).