CAS 135944-07-9|Fmoc-2-amino-2-indancarboxylic acid|2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,3-dihydroindene-2-carboxylic acid|2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-indene-...

General Information

Structure

Molecular Formula

C₂₅H₂₁NO₄

Molecular Mass

399.43854

Exact Mass

399.14705816

Charge

InChI

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

InChIKey

MCDKTZLMNAVTIJ-UHFFFAOYSA-N

Canonic Smiles

O=C(NC1(Cc2c(C1)cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c12c(CC(C1)(C(=O)O)NC(=O)OCC1c3c(c4c1cccc4)cccc3)cccc2

Calculated Properties

JChem

Acid pKa

3.7346706

H Acceptors

H Donor

LogD (pH = 5.5)

3.0521808

LogD (pH = 7.4)

1.5263187

Log P

4.81749

Molar Refractivity

112.4704

Polarizability

44.7076

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Fmoc-2-amino-2-indancarboxylic acid

IUPAC Traditional name

2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,3-dihydroindene-2-carboxylic acid

IUPAC name

2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties