3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

C22H22F3N3O10 — CID 74982995

IUPAC3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)o2)cc1
InChIInChI=1S/C20H21N3O8.C2HF3O2/c21-19(22)12-1-3-14(4-2-12)31-20(29)15-7-5-13(30-15)6-8-16(24)23(11-18(27)28)10-9-17(25)26;3-2(4,5)1(6)7/h1-5,7H,6,8-11H2,(H3,21,22)(H,25,26)(H,27,28);(H,6,7)
InChIKeyATWKNPVRKUYWCA-UHFFFAOYSA-N
MW545.42 g/mol
LogP1.74
Rot. Bonds11

About 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 74982995) has the molecular formula C22H22F3N3O10 and a molecular weight of 545.42 g/mol. Its IUPAC name is 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID74982995
Molecular FormulaC22H22F3N3O10
Molecular Weight545.42 g/mol
Exact Mass545.13
IUPAC Name3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)o2)cc1
InChIInChI=1S/C20H21N3O8.C2HF3O2/c21-19(22)12-1-3-14(4-2-12)31-20(29)15-7-5-13(30-15)6-8-16(24)23(11-18(27)28)10-9-17(25)26;3-2(4,5)1(6)7/h1-5,7H,6,8-11H2,(H3,21,22)(H,25,26)(H,27,28);(H,6,7)
InChIKeyATWKNPVRKUYWCA-UHFFFAOYSA-N
XLogP1.74
TPSA221.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.42
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
CID 75987553
(4-carbamimidoylphenyl) 5-[2-methyl-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentyl]furan-2-carboxylate
CID 89048960
4-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]sulfanyl-2-hydroxy-4-oxobutanethioic S-acid;2,2,2-trifluoroacetic acid
CID 89048839
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 74982947
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride
CID 70044108
(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 162319070
(4-carbamimidoylphenyl) 5-[(4S)-4-ethoxycarbonyl-6-ethylsulfanyl-4-hydroxy-2-methyl-3,6-dioxohexyl]furan-2-carboxylate
CID 89048877
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 74982995) is 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CCC(=O)N(CCC(=O)O)CC(=O)O)o2)cc1.
What is the InChIKey of 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ATWKNPVRKUYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8.C2HF3O2/c21-19(22)12-1-3-14(4-2-12)31-20(29)15-7-5-13(30-15)6-8-16(24)23(11-18(27)28)10-9-17(25)26;3-2(4,5)1(6)7/h1-5,7H,6,8-11H2,(H3,21,22)(H,25,26)(H,27,28);(H,6,7).
What are the key properties of 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 545.42 g/mol, XLogP of 1.74, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 74982995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).