(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid

C19H18FN3O7S — CID 53242119

IUPAC(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIInChI=1S/C19H18FN3O7S/c20-11-7-9(17(21)22)1-4-13(11)30-19(29)14-5-2-10(31-14)3-6-15(24)23-12(18(27)28)8-16(25)26/h1-2,4-5,7,12H,3,6,8H2,(H3,21,22)(H,23,24)(H,25,26)(H,27,28)/t12-/m1/s1
InChIKeyHCTJKQXXQCXJBI-GFCCVEGCSA-N
MW451.43 g/mol
LogP1.37
Rot. Bonds10

About (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid

(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid (PubChem CID 53242119) has the molecular formula C19H18FN3O7S and a molecular weight of 451.43 g/mol. Its IUPAC name is (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
PubChem CID53242119
Molecular FormulaC19H18FN3O7S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1
InChIInChI=1S/C19H18FN3O7S/c20-11-7-9(17(21)22)1-4-13(11)30-19(29)14-5-2-10(31-14)3-6-15(24)23-12(18(27)28)8-16(25)26/h1-2,4-5,7,12H,3,6,8H2,(H3,21,22)(H,23,24)(H,25,26)(H,27,28)/t12-/m1/s1
InChIKeyHCTJKQXXQCXJBI-GFCCVEGCSA-N
XLogP1.37
TPSA179.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.37
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

(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
(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 74983039
(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]-3-sulfopropanoic acid;2,2,2-trifluoroacetic acid
CID 74983048
(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid
CID 159853910
(2S)-2-[[3-[4-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 74983064
(2S)-2-[[2-[2-(4-carbamimidoyl-2-fluorophenoxy)carbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]acetyl]amino]pentanedioic acid
CID 90105510
(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
CID 90018606
1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90106657
(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate
CID 90070246
(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
5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid
CID 118909045

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid (CID 53242119) is (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CCC(=O)N[C@H](CC(=O)O)C(=O)O)s2)c(F)c1.
What is the InChIKey of (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid?
The InChIKey is HCTJKQXXQCXJBI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18FN3O7S/c20-11-7-9(17(21)22)1-4-13(11)30-19(29)14-5-2-10(31-14)3-6-15(24)23-12(18(27)28)8-16(25)26/h1-2,4-5,7,12H,3,6,8H2,(H3,21,22)(H,23,24)(H,25,26)(H,27,28)/t12-/m1/s1.
What are the key properties of (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid?
(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid has a molecular weight of 451.43 g/mol, XLogP of 1.37, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid is sourced from PubChem (CID 53242119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).