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

C20H29N3O7S2 — CID 167156187

IUPAC[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
SMILESCCOC(O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H29N3O7S2/c1-5-29-17(24)11-15-12-31-18(21-15)16(22-19(25)30-20(2,3)4)10-13-6-8-14(9-7-13)23-32(26,27)28/h6-9,12,16-17,23-24H,5,10-11H2,1-4H3,(H,22,25)(H,26,27,28)/t16-,17?/m0/s1
InChIKeyFHPAJXLXUUCLCD-BHWOMJMDSA-N
MW487.60 g/mol
LogP3.06
Rot. Bonds10

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

[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid (PubChem CID 167156187) has the molecular formula C20H29N3O7S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
PubChem CID167156187
Molecular FormulaC20H29N3O7S2
Molecular Weight487.60 g/mol
Exact Mass487.14
IUPAC Name[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
SMILESCCOC(O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H29N3O7S2/c1-5-29-17(24)11-15-12-31-18(21-15)16(22-19(25)30-20(2,3)4)10-13-6-8-14(9-7-13)23-32(26,27)28/h6-9,12,16-17,23-24H,5,10-11H2,1-4H3,(H,22,25)(H,26,27,28)/t16-,17?/m0/s1
InChIKeyFHPAJXLXUUCLCD-BHWOMJMDSA-N
XLogP3.06
TPSA147.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66705036
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24815967
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68699544
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68695978
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate
CID 66695079
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid
CID 135301391
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134173677

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid (CID 167156187) is [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid is CCOC(O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
The InChIKey is FHPAJXLXUUCLCD-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H29N3O7S2/c1-5-29-17(24)11-15-12-31-18(21-15)16(22-19(25)30-20(2,3)4)10-13-6-8-14(9-7-13)23-32(26,27)28/h6-9,12,16-17,23-24H,5,10-11H2,1-4H3,(H,22,25)(H,26,27,28)/t16-,17?/m0/s1.
What are the key properties of [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid has a molecular weight of 487.60 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 167156187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).