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1-Methyl-DL-tryptophan

CAT: 0926-FM00278-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FM00278-01Size:50 mg
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CAS Number
26988-72-7
Smiles
CN1C=C (C2=CC=CC=C21) CC (C (=O) O) N
Molecular Formula
C12H14N2O2
Molecular Weight
218.25 g/mol
Controlled
Yes

Chemical Information

1-Methyltryptophan

1-methyltryptophan is a tryptophan derivative that is tryptophan carrying a single methyl substituent at position 1 on the indole. It has a role as an antineoplastic agent and an EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor. It is a tryptophan derivative and a non-proteinogenic alpha-amino acid.

CAS Number26988-72-7
PubChem CID98112
IUPAC Name2-amino-3-(1-methylindol-3-yl)propanoic acid
Molecular FormulaC12H14N2O2
Molecular Weight218.25
XLogP-1.3
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity270
SMILES
CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N
InChI
InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)
InChIKey
ZADWXFSZEAPBJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methyltryptophan
CAS: 26988-72-7
CID: 98112
Formula: C12H14N2O2
MW: 218.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.25
XLogP3-1.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass218.105527694
Monoisotopic Mass218.105527694
Topological Polar Surface Area68.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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