CAS 10172-89-1|N-acetyl-D-phenylalanine|(2R)-2-acetamido-3-phenylpropanoic acid|N-ACETYL-D-PHENYLALANINE|N-Acetyl-D-phenylalanine|D-N-Acetylphenylalanine|NSC 523830|(-)-N-Acetyl-D-phenylalanine|D-(-...

General Information

Structure

Molecular Formula

C₁₁H₁₃NO₃

Molecular Mass

207.22582

Exact Mass

207.08954328

Charge

InChI

InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1

InChIKey

CBQJSKKFNMDLON-SNVBAGLBSA-N

Canonic Smiles

OC(=O)[C@@H](Cc1ccccc1)NC(=O)C

Isomeric Smiles

CC(=O)N[C@H](Cc1ccccc1)C(=O)O

Calculated Properties

JChem

LogD (pH = 7.4)

-2.25

LogD (pH = 5.5)

-0.59

Log P

0.90

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.02

Polar Surface Area

66.40

Polarizability

21.23

Molar Refractivity

54.56

LOG S

-1.80

Data Source

Names and Identifiers

IUPAC Traditional name

N-acetyl-D-phenylalanine

IUPAC name

(2R)-2-acetamido-3-phenylpropanoic acid

Synonyms

N-ACETYL-D-PHENYLALANINEN-Acetyl-D-phenylalanineD-N-AcetylphenylalanineNSC 523830(-)-N-Acetyl-D-phenylalanineD-(-)-N-AcetylphenylalanineN-Acetyl-D-phenylalanine(-)-N-AcetylphenylalanineN-Acetyl-3-phenyl-D-alanine(-)-2-Acetylamino-3-phenylpropanoic AcidN-Acetyl-(R)-phenylalanineR-2-(Acetylamino)-3-phenylpropanoic AcidN-acetyl-D-phenylalanineN-Acetyl-D-phenylalanine

Names and Identifiers

Registration numbers

CAS Number

10172-89-1

EC Number

233-447-7

MDL Number

MFCD00002664

PubChem SID

2489082016208858949742587

PubChem CID

101184