CAS 194471-87-9|3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid|3-(4-Chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)-carbonyl]amino}propanoic acid|3-(4-chlorophenyl)-3-{[(9H-...

General Information

Structure

Molecular Formula

C₂₄H₂₀ClNO₄

Molecular Mass

421.8729

Exact Mass

421.10808581

Charge

InChI

InChI=1S/C24H20ClNO4/c25-16-11-9-15(10-12-16)22(13-23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)

InChIKey

VDMPMJZDURHZTB-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC(c1ccc(cc1)Cl)NC(=O)OCC1c2ccccc2c2c1cccc2

Isomeric Smiles

C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(CC(=O)O)c1ccc(cc1)Cl

Calculated Properties

JChem

Acid pKa

4.148287

H Acceptors

H Donor

LogD (pH = 5.5)

3.7341068

LogD (pH = 7.4)

2.0338833

Log P

5.1018505

Molar Refractivity

113.8702

Polarizability

45.445988

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

3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

Synonyms

3-(4-Chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)-carbonyl]amino}propanoic acid3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

IUPAC name

3-(4-chlorophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID