2-benzamido-4-oxobutanoic acid

C11H11NO4 — CID 19361902

IUPAC2-benzamido-4-oxobutanoic acid
SMILESO=CCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO4/c13-7-6-9(11(15)16)12-10(14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,14)(H,15,16)
InChIKeyYUTYXBNBPCVPCA-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.46
Rot. Bonds5

About 2-benzamido-4-oxobutanoic acid

2-benzamido-4-oxobutanoic acid (PubChem CID 19361902) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-benzamido-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzamido-4-oxobutanoic acid
PubChem CID19361902
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-benzamido-4-oxobutanoic acid
SMILESO=CCC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H11NO4/c13-7-6-9(11(15)16)12-10(14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,14)(H,15,16)
InChIKeyYUTYXBNBPCVPCA-UHFFFAOYSA-N
XLogP0.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-4-oxobutanoic acid
CID 154361840
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
2-[(3,4-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 152540759
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
(2R)-2-benzamido-3-(N-phenylanilino)propanoic acid
CID 66987066
2-benzamido-4-methyl-5-oxohexanoic acid
CID 139610506
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2R)-3-acetylsulfanyl-2-benzamidopropanoic acid
CID 22837359
(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
CID 174297379
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 3511443

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-oxobutanoic acid?
The IUPAC name of 2-benzamido-4-oxobutanoic acid (CID 19361902) is 2-benzamido-4-oxobutanoic acid.
What is the SMILES notation for 2-benzamido-4-oxobutanoic acid?
The canonical SMILES for 2-benzamido-4-oxobutanoic acid is O=CCC(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzamido-4-oxobutanoic acid?
The InChIKey is YUTYXBNBPCVPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-7-6-9(11(15)16)12-10(14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,14)(H,15,16).
What are the key properties of 2-benzamido-4-oxobutanoic acid?
2-benzamido-4-oxobutanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-oxobutanoic acid is sourced from PubChem (CID 19361902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).