acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate

C8H12N2O6 — CID 142668448

IUPACacetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate
SMILESCC(=O)OC(=O)C(O)(NC(=O)CN)C(C)=O
InChIInChI=1S/C8H12N2O6/c1-4(11)8(15,10-6(13)3-9)7(14)16-5(2)12/h15H,3,9H2,1-2H3,(H,10,13)
InChIKeyVFPVQBGOFXZJAN-UHFFFAOYSA-N
MW232.19 g/mol
LogP-2.57
Rot. Bonds4

About acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate

acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate (PubChem CID 142668448) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate.

Molecular Properties

Compound Nameacetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate
PubChem CID142668448
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Nameacetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate
SMILESCC(=O)OC(=O)C(O)(NC(=O)CN)C(C)=O
InChIInChI=1S/C8H12N2O6/c1-4(11)8(15,10-6(13)3-9)7(14)16-5(2)12/h15H,3,9H2,1-2H3,(H,10,13)
InChIKeyVFPVQBGOFXZJAN-UHFFFAOYSA-N
XLogP-2.57
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-2.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate?
The IUPAC name of acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate (CID 142668448) is acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate.
What is the SMILES notation for acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate?
The canonical SMILES for acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate is CC(=O)OC(=O)C(O)(NC(=O)CN)C(C)=O.
What is the InChIKey of acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate?
The InChIKey is VFPVQBGOFXZJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O6/c1-4(11)8(15,10-6(13)3-9)7(14)16-5(2)12/h15H,3,9H2,1-2H3,(H,10,13).
What are the key properties of acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate?
acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate has a molecular weight of 232.19 g/mol, XLogP of -2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-[(2-aminoacetyl)amino]-2-hydroxy-3-oxobutanoate is sourced from PubChem (CID 142668448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).