N3-Oxalyl-L-2,3-diaminopropanoate - PubChem Public Chemical Database


		PubMed \| Entrez \| Structure \| PubChem \| Help

PubChem » Substance Summary

N3-Oxalyl-L-2,3-diaminopropanoate - Substance Summary (SID 6882)

Table of Contents

Substance Information

Comments

Exports

Data Source:

Depositor: KEGG
External ID: C04209

Properties Computed from Structure:

Molecular Weight	176.12742 [g/mol]
Molecular Formula	C₅H₈N₂O₅
XLogP3-AA	-4.1
H-Bond Donor	4
H-Bond Acceptor	6
Rotatable Bond Count	4
Tautomer Count	2
Exact Mass	176.043321
MonoIsotopic Mass	176.043321
Topological Polar Surface Area	130
Heavy Atom Count	12
Formal Charge	0
Complexity	214
Isotope Atom Count	0
Defined Atom StereoCenter Count	1
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: (2S)-2-amino-3-(oxaloamino)propanoic acid
Canonical SMILES: C(C(C(=O)O)N)NC(=O)C(=O)O
Isomeric SMILES: C([C@@H](C(=O)O)N)NC(=O)C(=O)O
InChI: InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,
10)(H,11,12)/t2-/m0/s1

InChIKey: NEEQFPMRODQIKX-REOHCLBHSA-N

Substance Information:

SID 6882

Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 440259

Create Date: 2004-09-16

Related Substances:

Same: 6 Links
Same, Connectivity: 12 Links

Similar Substances: 24 Links

Depositor-Supplied Comments:

CAS: 5302-45-4
KNApSAcK: C00001339
3DMET: B00693
Is a reactant or product of enzyme EC 2.3.1.58

ASN1