2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid

C21H23N3O5 — CID 67649453

IUPAC2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CC(C)C)cc1
InChIInChI=1S/C21H23N3O5/c1-13(2)12-17(25)21(20(27)28,29-16-6-4-3-5-7-16)24-19(26)15-10-8-14(9-11-15)18(22)23/h3-11,13H,12H2,1-2H3,(H3,22,23)(H,24,26)(H,27,28)
InChIKeyRUIPBLPBPYNMBH-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.18
Rot. Bonds9

About 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid

2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid (PubChem CID 67649453) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid.

Molecular Properties

Compound Name2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid
PubChem CID67649453
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CC(C)C)cc1
InChIInChI=1S/C21H23N3O5/c1-13(2)12-17(25)21(20(27)28,29-16-6-4-3-5-7-16)24-19(26)15-10-8-14(9-11-15)18(22)23/h3-11,13H,12H2,1-2H3,(H3,22,23)(H,24,26)(H,27,28)
InChIKeyRUIPBLPBPYNMBH-UHFFFAOYSA-N
XLogP2.18
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-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-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid
CID 173314758
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 67651066
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
benzenecarboximidamide;sulfane
CID 172701796
benzenecarboximidamide;propanoic acid
CID 159833627
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid?
The IUPAC name of 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid (CID 67649453) is 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid.
What is the SMILES notation for 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid?
The canonical SMILES for 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid is [H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CC(C)C)cc1.
What is the InChIKey of 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid?
The InChIKey is RUIPBLPBPYNMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13(2)12-17(25)21(20(27)28,29-16-6-4-3-5-7-16)24-19(26)15-10-8-14(9-11-15)18(22)23/h3-11,13H,12H2,1-2H3,(H3,22,23)(H,24,26)(H,27,28).
What are the key properties of 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid?
2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid is sourced from PubChem (CID 67649453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).