CAS 2900-27-8|(S)-[(tert-butoxycarbonyl)amino](phenyl)acetic acid|(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid|(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid|Boc-L-phenylglyc...

General Information

Structure

Molecular Formula

C₁₃H₁₇NO₄

Molecular Mass

251.27838

Exact Mass

251.11575803

Charge

InChI

InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1

InChIKey

HOBFSNNENNQQIU-JTQLQIEISA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@@H](c1ccccc1)C(=O)O

Isomeric Smiles

c1cccc(c1)[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

3.8946092

H Acceptors

H Donor

LogD (pH = 5.5)

0.6701596

LogD (pH = 7.4)

-0.9353169

Log P

2.2810512

Molar Refractivity

65.2343

Polarizability

25.661938

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(S)-[(tert-butoxycarbonyl)amino](phenyl)acetic acid

IUPAC name

(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid

Synonyms

(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acidBoc-L-phenylglycine(S)-2-((tert-Butoxycarbonyl)amino)-2-phenylacetic acidBoc-L-α-phenylglycineN-(tert-Butoxycarbonyl)-L-phenylglycineN-Boc-L-苯基甘氨酸Boc-Phg-OHBoc-L-α-苯基甘氨酸Boc-Phg-OHN-Boc-L-phenylglycine

Names and Identifiers

Registration numbers

CAS Number

2900-27-8

MDL Number

MFCD00065588MFCD00037441

PubChem SID

24849308161001896

Beilstein Number

3592362

PubChem CID

11010409