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

C20H29N3O6S2 — CID 135301391

IUPAC[4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid
SMILESCCOC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NCOC(C)(C)C)n1
InChIInChI=1S/C20H29N3O6S2/c1-5-28-18(24)11-16-12-30-19(22-16)17(21-13-29-20(2,3)4)10-14-6-8-15(9-7-14)23-31(25,26)27/h6-9,12,17,21,23H,5,10-11,13H2,1-4H3,(H,25,26,27)/t17-/m0/s1
InChIKeyDIXUFVDQZQSZPU-KRWDZBQOSA-N
MW471.60 g/mol
LogP3.11
Rot. Bonds11

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

[4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid (PubChem CID 135301391) has the molecular formula C20H29N3O6S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid
PubChem CID135301391
Molecular FormulaC20H29N3O6S2
Molecular Weight471.60 g/mol
Exact Mass471.15
IUPAC Name[4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid
SMILESCCOC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NCOC(C)(C)C)n1
InChIInChI=1S/C20H29N3O6S2/c1-5-28-18(24)11-16-12-30-19(22-16)17(21-13-29-20(2,3)4)10-14-6-8-15(9-7-14)23-31(25,26)27/h6-9,12,17,21,23H,5,10-11,13H2,1-4H3,(H,25,26,27)/t17-/m0/s1
InChIKeyDIXUFVDQZQSZPU-KRWDZBQOSA-N
XLogP3.11
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.11
H-Bond Donors ≤ 53
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-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)-2-(2,2-dimethylpropylamino)ethyl]phenyl]sulfamic acid
CID 141475878
[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-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
[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
[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-[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-[(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-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[4-[(2R)-2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24857208
[4-[(2S)-2-[[2-(2,5-dimethyl-1H-imidazol-4-yl)acetyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 134391439
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68696673

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [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) is [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid is CCOC(=O)Cc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NCOC(C)(C)C)n1.
What is the InChIKey of [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid?
The InChIKey is DIXUFVDQZQSZPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O6S2/c1-5-28-18(24)11-16-12-30-19(22-16)17(21-13-29-20(2,3)4)10-14-6-8-15(9-7-14)23-31(25,26)27/h6-9,12,17,21,23H,5,10-11,13H2,1-4H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid has a molecular weight of 471.60 g/mol, XLogP of 3.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxymethylamino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 135301391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).