2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid

C22H23N3O7 — CID 173314758

IUPAC2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CC)cc1
InChIInChI=1S/C22H23N3O7/c1-3-17(26)22(20(28)29,32-16-8-6-5-7-9-16)25-19(27)15-12-10-14(11-13-15)18(23)24-21(30)31-4-2/h5-13H,3-4H2,1-2H3,(H,25,27)(H,28,29)(H2,23,24,30)
InChIKeyQUMYACYQEOOTGS-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.33
Rot. Bonds9

About 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid

2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid (PubChem CID 173314758) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid.

Molecular Properties

Compound Name2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid
PubChem CID173314758
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CC)cc1
InChIInChI=1S/C22H23N3O7/c1-3-17(26)22(20(28)29,32-16-8-6-5-7-9-16)25-19(27)15-12-10-14(11-13-15)18(23)24-21(30)31-4-2/h5-13H,3-4H2,1-2H3,(H,25,27)(H,28,29)(H2,23,24,30)
InChIKeyQUMYACYQEOOTGS-UHFFFAOYSA-N
XLogP2.33
TPSA154.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.33
H-Bond Donors ≤ 54
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid
CID 67649453
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid
CID 67649334
2-[(4-carbamimidoylbenzoyl)amino]-5-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 67649696
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
2-ethoxyethyl N-(4-aminobenzenecarboximidoyl)carbamate
CID 142339408
ethyl N-[4-[[(2-benzyl-1H-indole-3-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
CID 173056770
2-(2-methoxyethoxy)ethyl N-(4-aminobenzenecarboximidoyl)carbamate
CID 156546254
5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 67651066
ethyl N-[dimethoxy(phenyl)methyl]carbamate
CID 23117021
2-amino-N-(benzenecarboximidoyl)acetamide
CID 140551461
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid?
The IUPAC name of 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid (CID 173314758) is 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid.
What is the SMILES notation for 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid?
The canonical SMILES for 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid is [H]/N=C(\NC(=O)OCC)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CC)cc1.
What is the InChIKey of 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid?
The InChIKey is QUMYACYQEOOTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-3-17(26)22(20(28)29,32-16-8-6-5-7-9-16)25-19(27)15-12-10-14(11-13-15)18(23)24-21(30)31-4-2/h5-13H,3-4H2,1-2H3,(H,25,27)(H,28,29)(H2,23,24,30).
What are the key properties of 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid?
2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid has a molecular weight of 441.44 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid is sourced from PubChem (CID 173314758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).