Fmoc-1-amino-1,2,3,4-tetrahydro-naphthalene-1-carboxylic acid|1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,4-dihydro-2H-naphthalene-1-carboxylic acid|1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2...

General Information

Structure

Molecular Formula

C₂₆H₂₃NO₄

Molecular Mass

413.46512

Exact Mass

413.16270822

Charge

InChI

InChI=1S/C26H23NO4/c28-24(29)26(15-7-9-17-8-1-6-14-23(17)26)27-25(30)31-16-22-20-12-4-2-10-18(20)19-11-3-5-13-21(19)22/h1-6,8,10-14,22H,7,9,15-16H2,(H,27,30)(H,28,29)

InChIKey

KPLHSCIAHSZYFS-UHFFFAOYSA-N

Canonic Smiles

O=C(NC1(CCCc2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

c1ccc2c(c1)C(CCC2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

3.7243164

H Acceptors

H Donor

LogD (pH = 5.5)

3.6426525

LogD (pH = 7.4)

2.1224532

Log P

5.417966

Molar Refractivity

116.9174

Polarizability

46.47129

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,4-dihydro-2H-naphthalene-1-carboxylic acid

IUPAC name

1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid 1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Synonyms

Fmoc-1-amino-1,2,3,4-tetrahydro-naphthalene-1-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD04115524

PubChem CID

45026942

PubChem SID

161002801

Registration numbers

Properties