3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino)-3-(4-isopropylphenyl)propanoic acid hydrate 95%|3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(propan-2-yl)phenyl]propanoic acid hydrate|3-{[(9H-fluore...

General Information

Structure

Molecular Formula

C₂₇H₂₉NO₅

Molecular Mass

447.52286

Exact Mass

447.20457303

Charge

InChI

InChI=1S/C27H27NO4.H2O/c1-17(2)18-11-13-19(14-12-18)25(15-26(29)30)28-27(31)32-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24;/h3-14,17,24-25H,15-16H2,1-2H3,(H,28,31)(H,29,30);1H2

InChIKey

OVHFFLREUYJMMD-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC(c1ccc(cc1)C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2.O

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

4.430432

H Acceptors

H Donor

LogD (pH = 5.5)

4.639241

LogD (pH = 7.4)

2.878457

Log P

5.742815

Molar Refractivity

123.2562

Polarizability

49.050823

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino)-3-(4-isopropylphenyl)propanoic acid hydrate 95%3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-isopropylphenyl)propanoic acid hydrate

IUPAC name

3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(propan-2-yl)phenyl]propanoic acid hydrate

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD06659576

PubChem SID

162046745

PubChem CID

2764211