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

C5H8N2O5 — CID 6454151

IUPAC(2S)-3-amino-2-(oxaloamino)propanoic acid
SMILESNC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
InChIKeyFNXJKVNOUQAQMB-REOHCLBHSA-N
MW176.13 g/mol
LogP-2.40
Rot. Bonds3

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

(2S)-3-amino-2-(oxaloamino)propanoic acid (PubChem CID 6454151) has the molecular formula C5H8N2O5 and a molecular weight of 176.13 g/mol. Its IUPAC name is (2S)-3-amino-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(oxaloamino)propanoic acid
PubChem CID6454151
Molecular FormulaC5H8N2O5
Molecular Weight176.13 g/mol
Exact Mass176.04
IUPAC Name(2S)-3-amino-2-(oxaloamino)propanoic acid
SMILESNC[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
InChIKeyFNXJKVNOUQAQMB-REOHCLBHSA-N
XLogP-2.40
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
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-amino-2-(oxaloamino)propanoic acid?
The IUPAC name of (2S)-3-amino-2-(oxaloamino)propanoic acid (CID 6454151) is (2S)-3-amino-2-(oxaloamino)propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-(oxaloamino)propanoic acid?
The canonical SMILES for (2S)-3-amino-2-(oxaloamino)propanoic acid is NC[C@H](NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-(oxaloamino)propanoic acid?
The InChIKey is FNXJKVNOUQAQMB-REOHCLBHSA-N. The full InChI is InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1.
What are the key properties of (2S)-3-amino-2-(oxaloamino)propanoic acid?
(2S)-3-amino-2-(oxaloamino)propanoic acid has a molecular weight of 176.13 g/mol, XLogP of -2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 6454151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).