2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid

C20H21N3O5S — CID 67649334

IUPAC2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CCSC)cc1
InChIInChI=1S/C20H21N3O5S/c1-29-12-11-16(24)20(19(26)27,28-15-5-3-2-4-6-15)23-18(25)14-9-7-13(8-10-14)17(21)22/h2-10H,11-12H2,1H3,(H3,21,22)(H,23,25)(H,26,27)
InChIKeyCBYOYWTZKPOOQA-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.88
Rot. Bonds10

About 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid

2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid (PubChem CID 67649334) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid.

Molecular Properties

Compound Name2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid
PubChem CID67649334
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CCSC)cc1
InChIInChI=1S/C20H21N3O5S/c1-29-12-11-16(24)20(19(26)27,28-15-5-3-2-4-6-15)23-18(25)14-9-7-13(8-10-14)17(21)22/h2-10H,11-12H2,1H3,(H3,21,22)(H,23,25)(H,26,27)
InChIKeyCBYOYWTZKPOOQA-UHFFFAOYSA-N
XLogP1.88
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-methoxy-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 67649696
2-[(4-carbamimidoylbenzoyl)amino]-5-methyl-3-oxo-2-phenoxyhexanoic acid
CID 67649453
2-[[4-(N-ethoxycarbonylcarbamimidoyl)benzoyl]amino]-3-oxo-2-phenoxypentanoic acid
CID 173314758
5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 67651066
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
benzenecarboximidamide;sulfane
CID 172701796
benzenecarboximidamide;propanoic acid
CID 159833627
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87591344
5-amino-2-(aminomethyl)-2-[(4-carbamimidoylphenyl)methyl]-3-oxopentanoic acid
CID 67663850
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid?
The IUPAC name of 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid (CID 67649334) is 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid.
What is the SMILES notation for 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid?
The canonical SMILES for 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid is [H]/N=C(\N)c1ccc(C(=O)NC(Oc2ccccc2)(C(=O)O)C(=O)CCSC)cc1.
What is the InChIKey of 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid?
The InChIKey is CBYOYWTZKPOOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-29-12-11-16(24)20(19(26)27,28-15-5-3-2-4-6-15)23-18(25)14-9-7-13(8-10-14)17(21)22/h2-10H,11-12H2,1H3,(H3,21,22)(H,23,25)(H,26,27).
What are the key properties of 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid?
2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid has a molecular weight of 415.47 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoylbenzoyl)amino]-5-methylsulfanyl-3-oxo-2-phenoxypentanoic acid is sourced from PubChem (CID 67649334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).