(2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acid

HCID 7009636CAS 77284-32-3

Substructure search Find similar structures

Basic information

Standard SMILES: CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: VCFCFPNRQDANPN-IBGZPJMESA-N
Molecular formula: C21H23NO4
Average molar mass: 353.4 g/mol
Monoisotopic mass: 353.16270822

Names & identifiers

Preferred name: (2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acid
IUPAC: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
English name: FMOC-NLE-OH
Molecular formula: C21H23NO4
Molecular weight: 353.41

Names & synonyms

(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic acid(2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acidRefChem:397925692-798-8Fmoc-Nle-OH77284-32-3Fmoc-L-norleucineN-Fmoc-L-norleucineN-(9-Fluorenylmethoxycarbonyl)-L-norleucineFmoc-L-Nle-OH(2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)hexanoic acidMFCD00037537

Show more names

FMOC-NLEFMOC-AHX(2)-OHFMOC-ACPO(2)-OHFMOC-NLE-OH 98+%RARECHEM EM WB 0166

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acidFmoc-Ahx-OHHY-W008688EN300-316895N-[(9H-fluoren-9-ylmethoxy)carbonyl]norleucineZ1900782536Fmoc-norleucineFmocNleOH

Database identifiers

CAS: 77284-32-3
PubChem CID: 7009636
DTXSID: DTXSID40426568
EC Number: 692-798-8
Nikkaji: J1.882.596A

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 26
Formal charge: 0
Complexity: 472

Physicochemical properties

Melting point: 141 · 141-144 °C(lit.)
alpha: -18.5 · -18.5 º (C=1 IN DMF)
Boiling point: 565.6 · 565.6±33.0 °C(Predicted)
Density: 1.209 · 1.209±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
pka: 3.91 · 3.91±0.21(Predicted)
form: Crystalline Powder
color: White to off-white
optical activity: 20 · [α]20/D 18±1°, c = 1% in DMF
BRN: 5305164 · 5305164
Major Application: peptide synthesis
InChI: 1S/C21H23NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKey: VCFCFPNRQDANPN-IBGZPJMESA-N
SMILES: CCCC[C@H](NC(=O)OCC1c2ccccc2-c3ccccc13)C(O)=O
CAS DataBase Reference: 77284 · 77284-32-3(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 26 · NA.26
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 2924 · 2924 29 70
HazardClass: IRRITANT
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2924 29 70
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c