3-[benzyl(formyl)amino]-2-oxobutanoic acid

C12H13NO4 — CID 139335016

IUPAC3-[benzyl(formyl)amino]-2-oxobutanoic acid
SMILESCC(C(=O)C(=O)O)N(C=O)Cc1ccccc1
InChIInChI=1S/C12H13NO4/c1-9(11(15)12(16)17)13(8-14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,16,17)
InChIKeyBNMSVCWVAVZZEX-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.69
Rot. Bonds6

About 3-[benzyl(formyl)amino]-2-oxobutanoic acid

3-[benzyl(formyl)amino]-2-oxobutanoic acid (PubChem CID 139335016) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[benzyl(formyl)amino]-2-oxobutanoic acid.

Molecular Properties

Compound Name3-[benzyl(formyl)amino]-2-oxobutanoic acid
PubChem CID139335016
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-[benzyl(formyl)amino]-2-oxobutanoic acid
SMILESCC(C(=O)C(=O)O)N(C=O)Cc1ccccc1
InChIInChI=1S/C12H13NO4/c1-9(11(15)12(16)17)13(8-14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,16,17)
InChIKeyBNMSVCWVAVZZEX-UHFFFAOYSA-N
XLogP0.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(formyl)amino]-2-oxo-N-propan-2-ylbutanamide
CID 139335039
3-[benzyl(formyl)amino]-N,4-dimethyl-2-oxopentanamide
CID 139329226
CID 10894260
CID 10894260
N-[(2R)-1-(benzenesulfinyl)propan-2-yl]-N-benzylformamide
CID 10518414
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
2-[benzyl(formyl)amino]-2-cyclohexylacetic acid
CID 18954405
(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 87531023
N-benzyl-N-(1-oxopropan-2-yl)acetamide
CID 19757605
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N-benzyl-N-ethenylpropan-2-amine
CID 67948019
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(formyl)amino]-2-oxobutanoic acid?
The IUPAC name of 3-[benzyl(formyl)amino]-2-oxobutanoic acid (CID 139335016) is 3-[benzyl(formyl)amino]-2-oxobutanoic acid.
What is the SMILES notation for 3-[benzyl(formyl)amino]-2-oxobutanoic acid?
The canonical SMILES for 3-[benzyl(formyl)amino]-2-oxobutanoic acid is CC(C(=O)C(=O)O)N(C=O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(formyl)amino]-2-oxobutanoic acid?
The InChIKey is BNMSVCWVAVZZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(11(15)12(16)17)13(8-14)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,16,17).
What are the key properties of 3-[benzyl(formyl)amino]-2-oxobutanoic acid?
3-[benzyl(formyl)amino]-2-oxobutanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(formyl)amino]-2-oxobutanoic acid is sourced from PubChem (CID 139335016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).