CAS 845885-88-3|{2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid|{2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid|2-(2-{1-[(tert-butox...

General Information

Structure

Molecular Formula

C₁₆H₂₄N₂O₄S

Molecular Mass

340.43776

Exact Mass

340.14567826

Charge

InChI

InChI=1S/C16H24N2O4S/c1-10-12(9-13(19)20)17-14(23-10)11-5-7-18(8-6-11)15(21)22-16(2,3)4/h11H,5-9H2,1-4H3,(H,19,20)

InChIKey

IHHZQULPYDMAOP-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1nc(sc1C)C1CCN(CC1)C(=O)OC(C)(C)C

Isomeric Smiles

N1(CCC(c2nc(c(s2)C)CC(=O)O)CC1)C(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

4.441024

H Acceptors

H Donor

LogD (pH = 5.5)

1.691129

LogD (pH = 7.4)

-0.065393925

Log P

2.665661

Molar Refractivity

87.1257

Polarizability

33.744812

Polar Surface Area

79.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

{2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid

Synonyms

{2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid2-[5-Methyl-2-(N-tert-butoxycarbonylpiperidine)-1,3-thiazol-4-yl]acetic acid2-[5-Methyl-2-(piperidine-N-Boc protected)-1,3-thiazol-4-yl]acetic acid2-(2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)-5-methylthiazol-4-yl)acetic acid

IUPAC name

2-(2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-methyl-1,3-thiazol-4-yl)acetic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID