CAS 270596-42-4|(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-chlorophenyl)butanoic acid|(S)-3-(Boc-氨基)-4-(4-氯苯基)丁酸|Boc-4-氯-L-β-高苯丙氨酸|(S)-Boc-4-chloro-β-Homophe-OH|(3S)-3-[(tert-butoxyca...

General Information

Structure

Molecular Formula

C₁₅H₂₀ClNO₄

Molecular Mass

313.7766

Exact Mass

313.10808581

Charge

InChI

InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1

InChIKey

XHNLLTGZBXJRGH-LBPRGKRZSA-N

Canonic Smiles

OC(=O)C[C@H](Cc1ccc(cc1)Cl)NC(=O)OC(C)(C)C

Isomeric Smiles

c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)Cl

Calculated Properties

JChem

Acid pKa

4.360625

H Acceptors

H Donor

LogD (pH = 5.5)

2.090554

LogD (pH = 7.4)

0.34054103

Log P

3.2585807

Molar Refractivity

79.4184

Polarizability

31.242609

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-chlorophenyl)butanoic acid

Synonyms

(S)-3-(Boc-氨基)-4-(4-氯苯基)丁酸Boc-4-氯-L-β-高苯丙氨酸(S)-Boc-4-chloro-β-Homophe-OH(S)-3-(Boc-amino)-4-(4-chlorophenyl)butyric acidBoc-4-chloro-L-β-homophenylalanine(S)-Boc-4-氯-β-高苯丙氨酸Boc-(S)-3-amino-4-(4-chlorophenyl)-butyric acid

IUPAC Traditional name

(3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acid

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number