Cyclo (-Ala-Gln)

CAT: 0926-FC108330-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FC108330-02Size:100 mg

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CAS Number

268221-76-7

MDL Number

MFCD05663453

Smiles

C[C@H]1C (=O) N[C@H] (C (=O) N1) CCC (=O) N

Molecular Formula

C8H13N3O3

Molecular Weight

199.21 g/mol

Controlled

Chemical Information

Cyclo(-ala-gln)

CAS Number	268221-76-7
PubChem CID	9209568
IUPAC Name	3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide
Molecular Formula	C8H13N3O3
Molecular Weight	199.21
XLogP	-1.7
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	277

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N1)CCC(=O)N

InChI

InChI=1S/C8H13N3O3/c1-4-7(13)11-5(8(14)10-4)2-3-6(9)12/h4-5H,2-3H2,1H3,(H2,9,12)(H,10,14)(H,11,13)/t4-,5-/m0/s1

InChIKey

PNSKRAHOHQWAAN-WHFBIAKZSA-N

Chemical Structure

2D Structure

CAS: 268221-76-7

CID: 9209568

Formula: C8H13N3O3

MW: 199.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	199.21
XLogP3	-1.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	199.09569129
Monoisotopic Mass	199.09569129
Topological Polar Surface Area	101 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	277
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