CAS 130309-33-0|CAS 136030-33-6|(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid|Fmoc-D-Tic-OH|(R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-FMOC pro...

General Information

Structure

Molecular Formula

C₂₅H₂₁NO₄

Molecular Mass

399.43854

Exact Mass

399.14705816

Charge

InChI

InChI=1S/C25H21NO4/c27-24(28)23-13-16-7-1-2-8-17(16)14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/t23-/m0/s1

InChIKey

LIRBCUNCXDZOOU-QHCPKHFHSA-N

Canonic Smiles

OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1ccc2c(c1)C[C@H](N(C2)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O

Calculated Properties

JChem

Acid pKa

3.7727962

H Acceptors

H Donor

LogD (pH = 5.5)

2.9480731

LogD (pH = 7.4)

1.4018823

Log P

4.676547

Molar Refractivity

112.6474

Polarizability

44.70569

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Synonyms

Fmoc-D-Tic-OH(R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-FMOC protectedFmoc-(S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(S)-N-Fmoc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid(S)-N-芴甲氧羰基-1,2,3,4-四氢异喹啉-3-羧酸Fmoc-Tic-OH(S)-N-Fmoc-1,2,3,4-四氢异喹啉-3-羧酸(S)-N-Fmoc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidFmoc-Tic-OH

IUPAC name

(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

16100232424871323

PubChem CID

978341

MDL Number

MFCD00144368MFCD00144345

Beilstein Number

4827574