H-Asp-Glu-OH

CAT: 0926-FA107998-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FA107998-01Size:100 mg

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CAS Number

6157-06-8

MDL Number

MFCD00057829

Smiles

C (CC (=O) O) C (C (=O) O) NC (=O) C (CC (=O) O) N

Molecular Formula

C9H14N2O7

Molecular Weight

262.22 g/mol

Controlled

Chemical Information

Asp-Glu

Asp-Glu is a dipeptide formed from L-alpha-aspartyl and L-glutamic acid residues. It has a role as a metabolite.

CAS Number	6157-06-8
PubChem CID	151403
IUPAC Name	(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]pentanedioic acid
Molecular Formula	C9H14N2O7
Molecular Weight	262.22
XLogP	-4.6
Topological Polar Surface Area	167
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	18
Formal Charge	0
Complexity	355

SMILES

C(CC(=O)O)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/t4-,5-/m0/s1

InChIKey

CKAJHWFHHFSCDT-WHFBIAKZSA-N

Chemical Structure

2D Structure

CAS: 6157-06-8

CID: 151403

Formula: C9H14N2O7

MW: 262.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	262.22
XLogP3	-4.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	262.08010079
Monoisotopic Mass	262.08010079
Topological Polar Surface Area	167 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	355
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