(2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid

C21H24FN3O5 — CID 6852220

IUPAC(2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(O[C@@H]3CCOC3)c2F)cc1
InChIInChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
InChIKeyPGYOHIAQCFZQDK-AUUYWEPGSA-N
MW417.44 g/mol
LogP2.91
Rot. Bonds9

About (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid (PubChem CID 6852220) has the molecular formula C21H24FN3O5 and a molecular weight of 417.44 g/mol. Its IUPAC name is (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid
PubChem CID6852220
Molecular FormulaC21H24FN3O5
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name(2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(O[C@@H]3CCOC3)c2F)cc1
InChIInChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
InChIKeyPGYOHIAQCFZQDK-AUUYWEPGSA-N
XLogP2.91
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid?
The IUPAC name of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid (CID 6852220) is (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid.
What is the SMILES notation for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid?
The canonical SMILES for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)O)c2cc(OCC)cc(O[C@@H]3CCOC3)c2F)cc1.
What is the InChIKey of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid?
The InChIKey is PGYOHIAQCFZQDK-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1.
What are the key properties of (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid?
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid has a molecular weight of 417.44 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 6852220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).