2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid

C18H16N2O5 — CID 87486683

IUPAC2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid
SMILESO=CNc1ccccc1C(=O)CC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O5/c21-11-19-14-9-5-4-8-13(14)16(22)10-15(18(24)25)20-17(23)12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,19,21)(H,20,23)(H,24,25)
InChIKeyRWMOQFDMTXLOOI-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.71
Rot. Bonds8

About 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid

2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid (PubChem CID 87486683) has the molecular formula C18H16N2O5 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid
PubChem CID87486683
Molecular FormulaC18H16N2O5
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC Name2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid
SMILESO=CNc1ccccc1C(=O)CC(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O5/c21-11-19-14-9-5-4-8-13(14)16(22)10-15(18(24)25)20-17(23)12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,19,21)(H,20,23)(H,24,25)
InChIKeyRWMOQFDMTXLOOI-UHFFFAOYSA-N
XLogP1.71
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-4-(2-acetamidophenyl)-4-oxobutanoic acid
CID 71434928
2-benzamido-4-oxobutanoic acid
CID 19361902
(2S)-2-benzamido-4-chlorosulfanyl-4-oxobutanoic acid
CID 174297379
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-benzamido-3-bromopropanoic acid
CID 134897553
(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 3511443
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid?
The IUPAC name of 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid (CID 87486683) is 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid is O=CNc1ccccc1C(=O)CC(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid?
The InChIKey is RWMOQFDMTXLOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-11-19-14-9-5-4-8-13(14)16(22)10-15(18(24)25)20-17(23)12-6-2-1-3-7-12/h1-9,11,15H,10H2,(H,19,21)(H,20,23)(H,24,25).
What are the key properties of 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid?
2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid has a molecular weight of 340.33 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-(2-formamidophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 87486683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).