2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid

C18H17N3O8 — CID 75987553

IUPAC2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(=O)NC(CC(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C18H17N3O8/c19-16(20)9-1-3-10(4-2-9)29-18(27)13-6-5-11(28-13)7-14(22)21-12(17(25)26)8-15(23)24/h1-6,12H,7-8H2,(H3,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyTVFBIHLGSAPFRF-UHFFFAOYSA-N
MW403.35 g/mol
LogP0.37
Rot. Bonds9

About 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid

2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid (PubChem CID 75987553) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
PubChem CID75987553
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(=O)NC(CC(=O)O)C(=O)O)o2)cc1
InChIInChI=1S/C18H17N3O8/c19-16(20)9-1-3-10(4-2-9)29-18(27)13-6-5-11(28-13)7-14(22)21-12(17(25)26)8-15(23)24/h1-6,12H,7-8H2,(H3,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyTVFBIHLGSAPFRF-UHFFFAOYSA-N
XLogP0.37
TPSA193.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

(2S)-2-[[(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 121353461
(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 53242075
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 158669528
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
(3S)-3-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid;(2S)-2-[(2R)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-hydroxypropyl]butanedioic acid;(2R)-2-[2-[[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]methyl]pentanoylamino]butanedioic acid;(3S)-3-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-4,4-dihydroxybutanoic acid
CID 158353154
3-[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]propanoyl-(carboxymethyl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 74982995
[4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoyl]-methylcarbamic acid;hydrochloride
CID 70044108
trans-(1R,2R)-2-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 22862243
(2R)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(carboxymethoxy)phenyl]propanoic acid;hydrate
CID 70050016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid (CID 75987553) is 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(=O)NC(CC(=O)O)C(=O)O)o2)cc1.
What is the InChIKey of 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid?
The InChIKey is TVFBIHLGSAPFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O8/c19-16(20)9-1-3-10(4-2-9)29-18(27)13-6-5-11(28-13)7-14(22)21-12(17(25)26)8-15(23)24/h1-6,12H,7-8H2,(H3,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid?
2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid has a molecular weight of 403.35 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 75987553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).