N-[5-(Methoxycarbonyl)-2-nitrophenyl]-DL-alanine 95+%|Methyl 3-[(1-carboxyethyl)amino]-4-nitrobenzoate|2-{[5-(Methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid|2-{[5-(methoxycarbonyl)-2-nitropheny...

General Information

Structure

Molecular Formula

C₁₁H₁₂N₂O₆

Molecular Mass

268.22278

Exact Mass

268.06953611

Charge

InChI

InChI=1S/C11H12N2O6/c1-6(10(14)15)12-8-5-7(11(16)19-2)3-4-9(8)13(17)18/h3-6,12H,1-2H3,(H,14,15)

InChIKey

BFJUWLJOOCIGLJ-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc(c(c1)NC(C(=O)O)C)[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1c(NC(C(=O)O)C)cc(C(=O)OC)cc1)[O-]

Calculated Properties

JChem

Acid pKa

2.956227

H Acceptors

H Donor

LogD (pH = 5.5)

-0.41606724

LogD (pH = 7.4)

-1.3933353

Log P

2.0862327

Molar Refractivity

66.1803

Polarizability

24.007252

Polar Surface Area

121.45

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N-[5-(Methoxycarbonyl)-2-nitrophenyl]-DL-alanine 95+%Methyl 3-[(1-carboxyethyl)amino]-4-nitrobenzoate2-{[5-(Methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid2-{[5-(Methoxycarbonyl)-2-nitrophenyl]-amino}propanoic acid2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid

IUPAC Traditional name

2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid

IUPAC name

2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid

Names and Identifiers

Registration numbers

PubChem CID

53396415

PubChem SID

162059488

MDL Number

MFCD18803530