CAS 14907-27-8|methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride|D-Tryptophan methyl ester hydrochloride|methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride|D-Tryptophan methyl...

General Information

Structure

Molecular Formula

C₁₂H₁₅ClN₂O₂

Molecular Mass

254.7127

Exact Mass

254.08220541

Charge

InChI

InChI=1S/C12H14N2O2.ClH/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;/h2-5,7,10,14H,6,13H2,1H3;1H/t10-;/m1./s1

InChIKey

XNFNGGQRDXFYMM-HNCPQSOCSA-N

Canonic Smiles

COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N.Cl

Isomeric Smiles

C(=O)([C@H](N)Cc1c[nH]c2ccccc12)OC.Cl

Calculated Properties

JChem

Acid pKa

16.14567

H Acceptors

H Donor

LogD (pH = 5.5)

-0.10108825

LogD (pH = 7.4)

1.1988137

Log P

1.3222711

Molar Refractivity

60.9719

Polarizability

25.196924

Polar Surface Area

68.11

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

D-Tryptophan methyl ester hydrochlorideD-Tryptophan methyl ester hydrochlorideH-D-Trp-OMe HClD-色氨酸甲酯盐酸盐(R)-Tryptophan Methyl Ester MonohydrochlorideMethyl D-Tryptophanate Hydrochloride(R)-Tryptophane Methyl Ester Hydrochloridemethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

IUPAC Traditional name

methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

IUPAC name

methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

Names and Identifiers

Registration numbers

CAS Number

14907-27-8

MDL Number

MFCD00038992

PubChem SID

16203557524862435