tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate

C25H30N4O6S2 — CID 15850727

IUPACtert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCc2csc(N)n2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30N4O6S2/c1-25(2,3)35-23(31)21(29-37(32,33)20-7-5-4-6-8-20)15-27-22(30)17-9-11-19(12-10-17)34-14-13-18-16-36-24(26)28-18/h4-12,16,21,29H,13-15H2,1-3H3,(H2,26,28)(H,27,30)/t21-/m0/s1
InChIKeySSBMJMBCZBKQHT-NRFANRHFSA-N
MW546.67 g/mol
LogP2.77
Rot. Bonds11

About tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate

tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate (PubChem CID 15850727) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate
PubChem CID15850727
Molecular FormulaC25H30N4O6S2
Molecular Weight546.67 g/mol
Exact Mass546.16
IUPAC Nametert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCc2csc(N)n2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30N4O6S2/c1-25(2,3)35-23(31)21(29-37(32,33)20-7-5-4-6-8-20)15-27-22(30)17-9-11-19(12-10-17)34-14-13-18-16-36-24(26)28-18/h4-12,16,21,29H,13-15H2,1-3H3,(H2,26,28)(H,27,30)/t21-/m0/s1
InChIKeySSBMJMBCZBKQHT-NRFANRHFSA-N
XLogP2.77
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate?
The IUPAC name of tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate (CID 15850727) is tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate is CC(C)(C)OC(=O)[C@H](CNC(=O)c1ccc(OCCc2csc(N)n2)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate?
The InChIKey is SSBMJMBCZBKQHT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c1-25(2,3)35-23(31)21(29-37(32,33)20-7-5-4-6-8-20)15-27-22(30)17-9-11-19(12-10-17)34-14-13-18-16-36-24(26)28-18/h4-12,16,21,29H,13-15H2,1-3H3,(H2,26,28)(H,27,30)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate?
tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate has a molecular weight of 546.67 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 15850727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).