CAS 219967-74-5|(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpentanoic acid|Fmoc-(S)-3-amino-5-phenylpentanoic acid|(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpentanoic aci...

General Information

Structure

Molecular Formula

C₂₆H₂₅NO₄

Molecular Mass

415.481

Exact Mass

415.17835829

Charge

InChI

InChI=1S/C26H25NO4/c28-25(29)16-19(15-14-18-8-2-1-3-9-18)27-26(30)31-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,27,30)(H,28,29)/t19-/m0/s1

InChIKey

FYJRCXFXXJMPFO-IBGZPJMESA-N

Canonic Smiles

OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCc1ccccc1

Isomeric Smiles

c1ccccc1CC[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2

Calculated Properties

JChem

Acid pKa

4.404072

H Acceptors

H Donor

LogD (pH = 5.5)

4.1032085

LogD (pH = 7.4)

2.3461754

Log P

5.2310357

Molar Refractivity

118.4214

Polarizability

47.289543

Polar Surface Area

75.63

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Fmoc-(S)-3-amino-5-phenylpentanoic acidFmoc-5-苯基-L-β-正缬氨酸Fmoc-5-phenyl-L-β-norvaline(S)-3-(Fmoc-amino)-5-phenyl-pentanoic acid(S)-3-(Fmoc-氨基)-5-苯基-戊酸(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-phenylpentanoic acid

IUPAC Traditional name

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpentanoic acid

IUPAC name

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenylpentanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD01861029

CAS Number

219967-74-5

PubChem SID

24890004161001941