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

C8H11N3O8 — CID 155035454

IUPAC(2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid
SMILESO=C(O)CNC(=O)N[C@@H](CNC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11N3O8/c12-4(13)2-10-8(19)11-3(6(15)16)1-9-5(14)7(17)18/h3H,1-2H2,(H,9,14)(H,12,13)(H,15,16)(H,17,18)(H2,10,11,19)/t3-/m0/s1
InChIKeyPJOUODQEVMWEQG-VKHMYHEASA-N
MW277.19 g/mol
LogP-2.98
Rot. Bonds6

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

(2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid (PubChem CID 155035454) has the molecular formula C8H11N3O8 and a molecular weight of 277.19 g/mol. Its IUPAC name is (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid
PubChem CID155035454
Molecular FormulaC8H11N3O8
Molecular Weight277.19 g/mol
Exact Mass277.05
IUPAC Name(2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid
SMILESO=C(O)CNC(=O)N[C@@H](CNC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H11N3O8/c12-4(13)2-10-8(19)11-3(6(15)16)1-9-5(14)7(17)18/h3H,1-2H2,(H,9,14)(H,12,13)(H,15,16)(H,17,18)(H2,10,11,19)/t3-/m0/s1
InChIKeyPJOUODQEVMWEQG-VKHMYHEASA-N
XLogP-2.98
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.19
LogP ≤ 5-2.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid?
The IUPAC name of (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid (CID 155035454) is (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid.
What is the SMILES notation for (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid?
The canonical SMILES for (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid is O=C(O)CNC(=O)N[C@@H](CNC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid?
The InChIKey is PJOUODQEVMWEQG-VKHMYHEASA-N. The full InChI is InChI=1S/C8H11N3O8/c12-4(13)2-10-8(19)11-3(6(15)16)1-9-5(14)7(17)18/h3H,1-2H2,(H,9,14)(H,12,13)(H,15,16)(H,17,18)(H2,10,11,19)/t3-/m0/s1.
What are the key properties of (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid?
(2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid has a molecular weight of 277.19 g/mol, XLogP of -2.98, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carboxymethylcarbamoylamino)-3-(oxaloamino)propanoic acid is sourced from PubChem (CID 155035454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).