H-Ala-Gln-OH

CAT: 0127-OR1013450-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1013450-01Size:25 g

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CAS Number

39537-23-0

MDL Number

MFCD00133046

Purity

98%

Smiles

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N

Chemical Information

L-Alanyl-L-Glutamine

Ala-Gln is a dipeptide formed from L-alanyl and L-glutamine residues. It has a role as a metabolite. It is a tautomer of an Ala-Gln zwitterion.

CAS Number	39537-23-0
PubChem CID	123935
IUPAC Name	(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
Molecular Formula	C8H15N3O4
Molecular Weight	217.22
XLogP	-4.4
Topological Polar Surface Area	136
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	15
Formal Charge	0
Complexity	267

SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N

InChI

InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

InChIKey

HJCMDXDYPOUFDY-WHFBIAKZSA-N

Chemical Structure

2D Structure

CAS: 39537-23-0

CID: 123935

Formula: C8H15N3O4

MW: 217.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	217.22
XLogP3	-4.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	217.10625597
Monoisotopic Mass	217.10625597
Topological Polar Surface Area	136 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	267
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes