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β-Aspartyl phosphate

CAT: 0013-GTR19279552-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279552-02Size:50 mg
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Description
β-Aspartyl phosphate is a nucleotide metabolite.
CAS Number
22138-53-0
Smiles
C (C (OP (=O) (O) O) =O) [C@@H] (C (O) =O) N
Molecular Formula
C4H8NO7P
Molecular Weight
213.08
Notes
For research use only.

Chemical Information

beta-Aspartyl phosphate

4-phospho-L-aspartic acid is the 4-phospho derivative of L-aspartic acid. It has a role as an Escherichia coli metabolite. It is an aminoacyl phosphate, a non-proteinogenic L-alpha-amino acid and a L-aspartic acid derivative. It is a conjugate acid of a 4-phospho-L-aspartate and a 4-phosphonato-L-aspartic acid(2-).

CAS Number22138-53-0
PubChem CID152441
IUPAC Name(2S)-2-amino-4-oxo-4-phosphonooxybutanoic acid
Molecular FormulaC4H8NO7P
Molecular Weight213.08
XLogP-5.2
Topological Polar Surface Area147
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count13
Formal Charge0
Complexity257
SMILES
C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O
InChI
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1
InChIKey
IXZNKTPIYKDIGG-REOHCLBHSA-N
Chemical Structure
2D Structure
2D structure of beta-Aspartyl phosphate
CAS: 22138-53-0
CID: 152441
Formula: C4H8NO7P
MW: 213.08
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight213.08
XLogP3-5.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass213.00383859
Monoisotopic Mass213.00383859
Topological Polar Surface Area147 Ų
Heavy Atom Count13
Formal Charge0
Complexity257
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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