2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid

C7H7NO8 — CID 175112819

IUPAC2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid
SMILESC[C@H](NC(=O)C(=O)O)C(=O)OC(=O)C(=O)O
InChIInChI=1S/C7H7NO8/c1-2(8-3(9)4(10)11)6(14)16-7(15)5(12)13/h2H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-/m0/s1
InChIKeyZLEQXWOSBDLJBS-REOHCLBHSA-N
MW233.13 g/mol
LogP-2.27
Rot. Bonds2

About 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid

2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid (PubChem CID 175112819) has the molecular formula C7H7NO8 and a molecular weight of 233.13 g/mol. Its IUPAC name is 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid
PubChem CID175112819
Molecular FormulaC7H7NO8
Molecular Weight233.13 g/mol
Exact Mass233.02
IUPAC Name2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid
SMILESC[C@H](NC(=O)C(=O)O)C(=O)OC(=O)C(=O)O
InChIInChI=1S/C7H7NO8/c1-2(8-3(9)4(10)11)6(14)16-7(15)5(12)13/h2H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-/m0/s1
InChIKeyZLEQXWOSBDLJBS-REOHCLBHSA-N
XLogP-2.27
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.13
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-(propan-2-ylamino)acetic acid
CID 7183008
2-[[amino(methylamino)methyl]amino]-2-oxoacetic acid
CID 55289959
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 78928382
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
ethyl 2-[(1-cyclopropyl-1-oxopropan-2-yl)amino]-2-oxoacetate
CID 171098969
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
2-(5-methylhexan-2-ylamino)-2-oxoacetic acid
CID 63925332
methyl 2-oxo-2-(3-oxobutan-2-ylamino)acetate
CID 54325209
ethoxycarbonyl 2-acetamidopropanoate
CID 54522375
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoic acid
CID 131853085
ethyl 2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 103113071

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid (CID 175112819) is 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid is C[C@H](NC(=O)C(=O)O)C(=O)OC(=O)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is ZLEQXWOSBDLJBS-REOHCLBHSA-N. The full InChI is InChI=1S/C7H7NO8/c1-2(8-3(9)4(10)11)6(14)16-7(15)5(12)13/h2H,1H3,(H,8,9)(H,10,11)(H,12,13)/t2-/m0/s1.
What are the key properties of 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid?
2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 233.13 g/mol, XLogP of -2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-oxalooxy-1-oxopropan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 175112819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).