CAS 63039-48-5|(2S)-2-[(tert-Butoxycarbonyl)amino]pent-4-ynoic acid|(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid|2-Propargyl-L-glycine, N-BOC protected|(2S)-2-[(tert-butoxycarbonyl)amino]p...

General Information

Structure

Molecular Formula

C₁₀H₁₅NO₄

Molecular Mass

213.2304

Exact Mass

213.10010797

Charge

InChI

InChI=1S/C10H15NO4/c1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h1,7H,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m0/s1

InChIKey

AMKHAJIFPHJYMH-ZETCQYMHSA-N

Canonic Smiles

C#CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Isomeric Smiles

C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C#C

Calculated Properties

JChem

Acid pKa

3.8503652

H Acceptors

H Donor

LogD (pH = 5.5)

-0.580246

LogD (pH = 7.4)

-2.1652043

Log P

1.0733224

Molar Refractivity

52.9569

Polarizability

20.56236

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acid

Synonyms

(2S)-2-[(tert-Butoxycarbonyl)amino]pent-4-ynoic acid2-Propargyl-L-glycine, N-BOC protectedBoc-L-propargylglycine(S)-2-(Boc-amino)-4-pentynoic acidBoc-L-2-炔丙基甘氨酸Boc-L-2-propargylglycine(S)-2-(Boc-氨基)-4-戊炔酸Boc-Pra-OHBoc-propargyl-Gly-OHN-Boc-2-炔丙基-L-甘氨酸(S)-2-((tert-Butoxycarbonyl)amino)pent-4-ynoic acid(2S)-2-{[(tert-butoxy)carbonyl]amino}pent-4-ynoic acidN-Boc-2-propargyl-L-glycine

IUPAC Traditional name

(2S)-2-[(tert-butoxycarbonyl)amino]pent-4-ynoic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

Beilstein Number

PubChem SID