CAS 70491-05-3|Boc-D-Chg-OH|(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid|(R)-[(tert-butoxycarbonyl)amino](cyclohexyl)acetic acid|Boc-D-Chg-OH|Boc-D-α-环己基甘氨酸|Boc-D-α-cyclohex...

General Information

Structure

Molecular Formula

C₁₃H₂₃NO₄

Molecular Mass

257.32602

Exact Mass

257.16270822

Charge

InChI

InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m1/s1

InChIKey

QSUXZIPXYDQFCX-SNVBAGLBSA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@H](C1CCCCC1)C(=O)O

Isomeric Smiles

C1C(CCCC1)[C@H](C(=O)O)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

4.1653833

H Acceptors

H Donor

LogD (pH = 5.5)

1.3193614

LogD (pH = 7.4)

-0.3858475

Log P

2.6708615

Molar Refractivity

66.3667

Polarizability

26.41152

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Boc-D-Chg-OHBoc-D-Chg-OHBoc-D-α-环己基甘氨酸Boc-D-α-cyclohexylglycine(2R)-2-[(tert-Butoxycarbonyl)amino]-2-(cyclohexyl)ethanoic AcidN-tert-Butoxycarbonyl-D-cyclohexylglycine(αR)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexaneacetic Acid(R)-2-(tert-Butoxycarbonylamino)-2-(cyclohexyl)acetic AcidN-Boc-D-cyclohexylglycine

IUPAC Traditional name

(R)-[(tert-butoxycarbonyl)amino](cyclohexyl)acetic acid

IUPAC name

(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00133629

CAS Number

70491-05-3

PubChem SID

24849071161001874