2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid

C12H14N2O5 — CID 13178368

IUPAC2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C12H14N2O5/c15-10(16)7-13-11(17)9(12(18)14-19)6-8-4-2-1-3-5-8/h1-5,9,19H,6-7H2,(H,13,17)(H,14,18)(H,15,16)
InChIKeyGVBPRTLYHQOKRI-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.45
Rot. Bonds6

About 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid

2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid (PubChem CID 13178368) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid
PubChem CID13178368
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C12H14N2O5/c15-10(16)7-13-11(17)9(12(18)14-19)6-8-4-2-1-3-5-8/h1-5,9,19H,6-7H2,(H,13,17)(H,14,18)(H,15,16)
InChIKeyGVBPRTLYHQOKRI-UHFFFAOYSA-N
XLogP-0.45
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid (CID 13178368) is 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid is O=C(O)CNC(=O)C(Cc1ccccc1)C(=O)NO.
What is the InChIKey of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid?
The InChIKey is GVBPRTLYHQOKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-10(16)7-13-11(17)9(12(18)14-19)6-8-4-2-1-3-5-8/h1-5,9,19H,6-7H2,(H,13,17)(H,14,18)(H,15,16).
What are the key properties of 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid?
2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid has a molecular weight of 266.25 g/mol, XLogP of -0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]amino]acetic acid is sourced from PubChem (CID 13178368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).