CAS 64967-39-1|2-{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid|FAPGG|{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic ac...

General Information

Structure

Molecular Formula

C₂₀H₂₁N₃O₆

Molecular Mass

399.39724

Exact Mass

399.14303541

Charge

InChI

InChI=1S/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/b9-8+/t16-/m0/s1

InChIKey

ZDLZKMDMBBMJLI-FDMDGMSGSA-N

Canonic Smiles

O=C(NCC(=O)O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccco1

Isomeric Smiles

c1ccc(cc1)C[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)/C=C/c1ccco1

Calculated Properties

JChem

Acid pKa

3.6463664

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7454594

LogD (pH = 7.4)

-3.2208865

Log P

0.105573796

Molar Refractivity

102.9742

Polarizability

39.274113

Polar Surface Area

137.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid 2-{2-[(2S)-2-[3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid

Synonyms

FAPGGN-[3-(2-Furyl)acryloyl]-L-phenylalanyl-glycyl-glycineN-[3-(2-Furyl)acryloyl]-Phe-Gly-Gly

IUPAC Traditional name

{2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid {2-[(2S)-2-[3-(furan-2-yl)prop-2-enamido]-3-phenylpropanamido]acetamido}acetic acid

Names and Identifiers

Registration numbers

PubChem SID

CAS Number

MDL Number

PubChem CID

Registration numbers

Properties