CAS 141595-98-4 D-Tryptophan benzyl ester (HCID 6995075)

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Basic information

CAS: 141595-98-4
Standard SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: TYQYRKDGHAPZRF-MRXNPFEDSA-N
Molecular formula: C18H18N2O2
Average molar mass: 294.3 g/mol
Monoisotopic mass: 294.13682782

Names & identifiers

Preferred name: D-Tryptophan benzyl ester
IUPAC: benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
English name: D-TRYPTOPHAN BENZYL ESTER 98
Molecular formula: C18H18N2O2
Molecular weight: 294.35

Names & synonyms

D-Tryptophan benzyl ester141595-98-4DTXSID60426409RefChem:336582DTXCID40377243benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoateD-Tryptophan, phenylmethyl esterbenzyl D-tryptophanate(R)-Benzyl 2-amino-3-(1H-indol-3-yl)propanoateCHEMBL188529D-TRYPTOPHAN BENZYL ESTER 98H-DTrp-OBzl

Show more names

D-TRYPTOPHAN BENZYL ESTER 98D-TRYPTOPHAN BENZYL ESTER 98 USP/EP/BP

2-Amino-3-(1H-indol-3-yl)-propionic acid benzyl esterSCHEMBL8025702SCHEMBL31119836D-Tryptophan benzyl ester, 98%TYQYRKDGHAPZRF-MRXNPFEDSA-NBDBM50154574CS-0201859G78544

Database identifiers

CAS: 141595-98-4
PubChem CID: 6995075
DTXSID: DTXSID60426409
ChEMBL: CHEMBL188529
Nikkaji: J1.032.436J

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 68.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 22
Formal charge: 0
Complexity: 368

Physicochemical properties

Melting point: 77 · 77-80 °C (lit.)
optical activity: 20 · [α]20/D 9.9°, c = 1 in ethanol
Major Application: peptide synthesis
InChI: 1S/C18H18N2O2/c19-16(18(21)22-12-13-6-2-1-3-7-13)10-14-11-20-17-9-5-4-8-15(14)17/h1-9,11,16,20H,10,12,19H2/t16-/m1/s1
InChIKey: TYQYRKDGHAPZRF-MRXNPFEDSA-N
SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc3ccccc3
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids