(2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid

C6H9N3O6 — CID 163190689

IUPAC(2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid
SMILESNC(=O)NC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C6H9N3O6/c7-6(15)8-1-2(4(11)12)9-3(10)5(13)14/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)(H3,7,8,15)/t2-/m0/s1
InChIKeyUOMQAYQXWZVERJ-REOHCLBHSA-N
MW219.15 g/mol
LogP-2.69
Rot. Bonds4

About (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid

(2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid (PubChem CID 163190689) has the molecular formula C6H9N3O6 and a molecular weight of 219.15 g/mol. Its IUPAC name is (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid
PubChem CID163190689
Molecular FormulaC6H9N3O6
Molecular Weight219.15 g/mol
Exact Mass219.05
IUPAC Name(2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid
SMILESNC(=O)NC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C6H9N3O6/c7-6(15)8-1-2(4(11)12)9-3(10)5(13)14/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)(H3,7,8,15)/t2-/m0/s1
InChIKeyUOMQAYQXWZVERJ-REOHCLBHSA-N
XLogP-2.69
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid?
The IUPAC name of (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid (CID 163190689) is (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid is NC(=O)NC[C@H](NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid?
The InChIKey is UOMQAYQXWZVERJ-REOHCLBHSA-N. The full InChI is InChI=1S/C6H9N3O6/c7-6(15)8-1-2(4(11)12)9-3(10)5(13)14/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)(H3,7,8,15)/t2-/m0/s1.
What are the key properties of (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid?
(2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid has a molecular weight of 219.15 g/mol, XLogP of -2.69, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(carbamoylamino)-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 163190689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).